2-(cyclopentylcarbamoyl)acetic acid

• ChemBase编号: 308448
• 分子式: C8H13NO3
• 平均质量: 171.19372
• 单一同位素质量: 171.08954328
• SMILES: C(=O)(CC(=O)O)NC1CCCC1
• Canonical SMILES: O=C(CC(=O)O)NC1CCCC1
• InChI: InChI=1S/C8H13NO3/c10-7(5-8(11)12)9-6-3-1-2-4-6/h6H,1-5H2,(H,9,10)(H,11,12)
• InChIKey: WMEGWEATYIRZAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylcarbamoyl)acetic acid
• IUPAC传统名: 2-(cyclopentylcarbamoyl)acetic acid
• 别名: 3-(cyclopentylamino)-3-oxopropanoic acid

登记号

• CAS号: 1060817-51-7
• MDL号: MFCD11053975

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9278587
• LogD (pH = 7.4): -2.6279469
• Log P: 0.44031805
• 摩尔折射率: 42.1199 cm^3
• 极化性: 16.539392 Å^3
• 极化表面积: 66.4 Å^2