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(S)-N-叔丁氧羰基-哌啶-3-羧酸 | 88495-54-9

(S)-N-叔丁氧羰基-哌啶-3-羧酸
(3S)-1-tert-butoxycarbonylpiperidine-3-carboxylic acid
88495-54-9
C11H19NO4
229.27286362648
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:(S)-N-叔丁氧羰基-哌啶-3-羧酸结构式
6951168
名称和标识符
MDL MFCD02179172
InChIKey NXILIHONWRXHFA-QMMMGPOBSA-N
Inchi 1S/C11H19NO4/c1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m0/s1
SMILES C(N1CCC[C@H](C(=O)O)C1)(=O)OC(C)(C)C
别名信息
- 中文别名 -
  • (S)-N-叔丁氧羰基-哌啶-3-羧酸
  • N-叔丁氧羰基-(S)-3-甲酸哌啶
  • N-Boc-(S)-3-甲酸哌啶
  • 3-S-1-叔丁氧羰基哌啶甲酸
  • (S)-N-BOC-3-哌啶甲酸
  • Boc-S-3-甲酸哌啶
  • Boc-(S)-3-甲酸哌啶
  • (S) 1-boc-3-哌啶甲酸
  • (S)-1-Boc-哌啶-3-甲酸
  • N-BOC- S-3-哌啶甲酸
  • N-Boc-(S)-3-哌啶甲酸
  • S-N-BOC-3-哌啶羧酸
  • S-BOC-3-哌啶甲酸
  • (S)-1-Boc-3-哌啶甲酸
  • (S)-Boc-哌啶甲酸Boc-(S)-3-甲酸哌啶1-Boc-L-哌啶甲酸
  • -3-甲酸哌啶
  • (S)-Boc-哌啶甲酸
- 英文别名 -
  • (S)-N-Boc-Piperidine-3-carboxylic acid
  • (S)-Boc-Nip-OH
  • 1,3-Piperidinedicarboxylic acid, 1-(1,1-dimethylethyl) ester, (3S)-
  • 3-S-(+)-BOC-piperidinecarboxylic acid
  • S-1-Boc-piperidine-3-carboxylic acid
  • (S )-1-Boc-piperidine-3-carboxylic acid
  • (S)-1-(tert-butoxycarbonyl)piperidine-3-carboxylic acid
  • (S)-N-Boc-nipecotic acid
  • Boc-(S)-nipecotic acid
  • Boc-L-nipecotic acid
  • L-1-Boc-Nipecotic acid
  • N-Boc-(S)-Nipecotic acid
  • S-Boc-Nipecotic acid
  • 1-tert-Butoxycarbonylpiperidine-3-carboxylic acid
  • Boc-
  • (S)-N-Boc-piperidine-3-carboxylic acid
  • (3S)-1-tert-butoxycarbonylpiperidine-3-carboxylic acid
  • 1,3-Piperidinedicarboxylic acid, 1-(1,1-dimethylethyl) ester, (S)- (ZCI)
  • 1-(1,1-Dimethylethyl) (3S)-1,3-piperidinedicarboxylate (ACI)
  • (3S)-1-(tert-Butoxycarbonyl)-3-piperidinecarboxylic acid
  • (3S)-1-(tert-Butoxycarbonyl)piperidine-3-carboxylic acid
  • (3S)-1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
  • (3S)-1-[[(1,1-Dimethylethyl)oxy]carbonyl]-3-piperidinecarboxylic acid
  • (S)-(+)-N-Boc-nipecotic acid
  • (S)-1-(tert-Butoxycarbonyl)piperidine-3-carboxylic acid
  • (S)-1-Boc-piperidine-3-carboxylic Acid
  • (S)-Boc-nipecotic acid
  • (S)-N-(tert-Butoxycarbonyl)nipecotic acid
  • (S)-N-(tert-Butoxycarbonyl)piperidine-3-carboxylic acid
  • tert-Butyl (S)-3-carboxypiperidine-1-carboxylate
物化性质
实验特性
LogP 1.65600
PSA 66.84000
折射率 1.496
沸点 165-169°C
熔点 165-169 °C
蒸气压 No data available
闪点 167.4℃
颜色与性状 White to Yellow Solid
比旋光度 +53 ~ +61° (c=1, chloroform)
光学活性 [α]22/D +57°, c = 1 in chloroform
密度 1.164
计算特性
精确分子量 229.13100
氢键供体数量 1
氢键受体数量 5
可旋转化学键数量 4
同位素质量 228.123583
重原子数量 16
复杂度 282
同位素原子数量 0
确定原子立构中心数量 1
不确定原子立构中心数量 0
确定化学键立构中心数量 0
不确定化学键立构中心数量 0
共价键单元数量 1
疏水参数计算参考值(XlogP) 1.1
互变异构体数量
表面电荷 0
拓扑分子极性表面积 69.7
海关数据
海关编码 2933399090
海关数据

中国海关编码:

2933399090

概述:

2933399090. 其他结构含非稠合吡啶环的化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%

申报要素:

品名, 成分含量, 用途, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期

Summary:

2933399090. other compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

合成路线

合成路线:3 步

反应条件:
参考文献:
Access to 1,3-Dinitriles by Enantioselective Auto-tandem Catalysis: Merging Allylic Cyanation with Asymmetric Hydrocyanation
Long, Jinguo; et al, Angewandte Chemie, 2020, 59(17), 6785-6789

合成路线:2 步

反应条件:
参考文献:
Preparation of β-amino acids and synthesis of β-peptides with novel secondary structures
Abele, Stefan, 1999, , ,

合成路线:1 步

反应条件:
参考文献:
Piperidine scaffold as the novel P2-ligands in cyclopropyl-containing HIV-1 protease inhibitors: Structure-based design, synthesis, biological evaluation and docking study
Zhou, Huiyu; et al, PLoS One, 2020, 15(7),

合成路线:1 步

反应条件:
参考文献:
Novel Non-Peptide Nociceptin/Orphanin FQ Receptor Agonist, 1-[1-(1-Methylcyclooctyl)-4-piperidinyl]-2-[(3R)-3-piperidinyl]-1H-benzimidazole: Design, Synthesis, and Structure-Activity Relationship of Oral Receptor Occupancy in the Brain for Orally Potent Antianxiety Drug
Hayashi, Shigeo; et al, Journal of Medicinal Chemistry, 2009, 52(3), 610-625

合成路线:1 步

反应条件:
参考文献:
Catalysis with Phosphine-Containing Amino Acids in Various "Turn" Motifs
Agarkov, Anton; et al, Journal of Organic Chemistry, 2004, 69(23), 8077-8085

合成路线:2 步

反应条件:
参考文献:
Preparation of β2-amino acid derivatives (β2hThr, β2hTrp, β2hMet, β2hPro, β2hLys, pyrrolidine-3-carboxylic acid) by using DIOZ as chiral auxiliary
Gessier, Francois; et al, Helvetica Chimica Acta, 2005, 88(8), 2235-2249

合成路线:2 步

反应条件:
参考文献:
Catalysis with Phosphine-Containing Amino Acids in Various "Turn" Motifs
Agarkov, Anton; et al, Journal of Organic Chemistry, 2004, 69(23), 8077-8085

合成路线:1 步

反应条件:
参考文献:
Preparation of β2-amino acid derivatives (β2hThr, β2hTrp, β2hMet, β2hPro, β2hLys, pyrrolidine-3-carboxylic acid) by using DIOZ as chiral auxiliary
Gessier, Francois; et al, Helvetica Chimica Acta, 2005, 88(8), 2235-2249

合成路线:1 步

反应条件:
参考文献:
Optimization of Small Molecules That Sensitize HIV-1 Infected Cells to Antibody-Dependent Cellular Cytotoxicity
Grenier, Melissa C. ; et al, ACS Medicinal Chemistry Letters, 2020, 11(3), 371-378

合成路线:2 步

反应条件:
参考文献:
Synthesis of stereoisomers of antithrombotic nipecotamides
Zheng, Xiaozhang; et al, Chirality, 1995, 7(2), 90-5

合成路线:2 步

反应条件:
参考文献:
Access to 1,3-Dinitriles by Enantioselective Auto-tandem Catalysis: Merging Allylic Cyanation with Asymmetric Hydrocyanation
Long, Jinguo; et al, Angewandte Chemie, 2020, 59(17), 6785-6789

合成路线:1 步

反应条件:
参考文献:
Preparation of β-amino acids and synthesis of β-peptides with novel secondary structures
Abele, Stefan, 1999, , ,

合成路线:1 步

反应条件:
参考文献:
Access to 1,3-Dinitriles by Enantioselective Auto-tandem Catalysis: Merging Allylic Cyanation with Asymmetric Hydrocyanation
Long, Jinguo; et al, Angewandte Chemie, 2020, 59(17), 6785-6789
专业数据库参考
PubChemId 6951168
参考资料
Beilstein MFCD02179172
化合物详情(旧版)

SMILES

OC(=O)[C@@H]1CN(CCC1)C(=O)OC(C)(C)C

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