1-[(benzyloxy)carbonyl]-2-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 240921
• 分子式: C14H17NO4
• 平均质量: 263.28908
• 单一同位素质量: 263.11575803
• SMILES: N1(C(C(=O)O)(CCC1)C)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(N1CCCC1(C)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C14H17NO4/c1-14(12(16)17)8-5-9-15(14)13(18)19-10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,16,17)
• InChIKey: RPUQYVRDBWUEOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(benzyloxy)carbonyl]-2-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: 1-[(benzyloxy)carbonyl]-2-methylpyrrolidine-2-carboxylic acid
• 别名: 1-[(benzyloxy)carbonyl]-2-methylpyrrolidine-2-carboxylic acid

登记号

• MDL号: MFCD11215478
• PubChem SID: 164296831
• PubChem CID: 20235457

理论计算性质

• Acid pKa: 3.7925925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.57998055
• LogD (pH = 7.4): -0.97643775
• Log P: 2.289331
• 摩尔折射率: 68.5797 cm^3
• 极化性: 26.778088 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 119 - 121°C
• 疏水性(logP): 3.295

产品相关信息

• 纯度: 95%