1-[(tert-butoxy)carbonyl]-2,5-dihydro-1H-pyrrole-2-carboxylic acid

• ChemBase编号: 308352
• 分子式: C10H15NO4
• 平均质量: 213.2304
• 单一同位素质量: 213.10010797
• SMILES: N1(C(=O)OC(C)(C)C)C(C(=O)O)C=CC1
• Canonical SMILES: OC(=O)C1C=CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H15NO4/c1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h4-5,7H,6H2,1-3H3,(H,12,13)
• InChIKey: BMIGSRMSSCUMAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(tert-butoxy)carbonyl]-2,5-dihydro-1H-pyrrole-2-carboxylic acid
• IUPAC传统名: 1-(tert-butoxycarbonyl)-2,5-dihydropyrrole-2-carboxylic acid
• 别名: 1-(tert-butoxycarbonyl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid

登记号

• CAS号: 51077-13-5
• MDL号: MFCD10686611

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.50631243
• LogD (pH = 7.4): -2.0968206
• Log P: 1.135945
• 摩尔折射率: 53.868 cm^3
• 极化性: 20.681448 Å^3
• 极化表面积: 66.84 Å^2