1-[(tert-butoxy)carbonyl]-2,3-dihydro-1H-indole-3-carboxylic acid

• ChemBase编号: 310049
• 分子式: C14H17NO4
• 平均质量: 263.28908
• 单一同位素质量: 263.11575803
• SMILES: N1(C(=O)OC(C)(C)C)c2c(C(C1)C(=O)O)cccc2
• Canonical SMILES: OC(=O)C1CN(c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H17NO4/c1-14(2,3)19-13(18)15-8-10(12(16)17)9-6-4-5-7-11(9)15/h4-7,10H,8H2,1-3H3,(H,16,17)
• InChIKey: MVCIMEGPCAVHOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(tert-butoxy)carbonyl]-2,3-dihydro-1H-indole-3-carboxylic acid
• IUPAC传统名: 1-(tert-butoxycarbonyl)-2,3-dihydroindole-3-carboxylic acid
• 别名: 1-Boc-2,3-dihydro-indole-3-carboxylic acid; 1-(tert-butoxycarbonyl)-3-indolinecarboxylic acid

登记号

• CAS号: 177201-79-5
• MDL号: MFCD08059283

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7521075
• LogD (pH = 7.4): -0.93275964
• Log P: 2.1668136
• 摩尔折射率: 68.8616 cm^3
• 极化性: 26.764015 Å^3
• 极化表面积: 66.84 Å^2
• Acid pKa: 4.0989933
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true