1-[(tert-butoxy)carbonyl]-4-hydroxypiperidine-4-carboxylic acid

• ChemBase编号: 294023
• 分子式: C11H19NO5
• 平均质量: 245.27226
• 单一同位素质量: 245.12632271
• SMILES: CC(C)(C)OC(=O)N1CCC(O)(CC1)C(=O)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO5/c1-10(2,3)17-9(15)12-6-4-11(16,5-7-12)8(13)14/h16H,4-7H2,1-3H3,(H,13,14)
• InChIKey: BLWCMYNTGFJVOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(tert-butoxy)carbonyl]-4-hydroxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(tert-butoxycarbonyl)-4-hydroxypiperidine-4-carboxylic acid
• 别名: 1-(tert-Butoxycarbonyl)-4-hydroxypiperidine-4-carboxylic acid; 1-(tert-butoxycarbonyl)-4-hydroxy-4-piperidinecarboxylic acid

登记号

• CAS号: 495414-64-7
• MDL号: MFCD08062531
• PubChem SID: 180679554
• PubChem CID: 24728864

理论计算性质

• Acid pKa: 3.8748147
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5154746
• LogD (pH = 7.4): -3.1119163
• Log P: 0.114504635
• 摩尔折射率: 59.5372 cm^3
• 极化性: 23.436245 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%