2-[(tert-butoxy)carbonyl]-2H,4H,5H,6H-cyclopenta[c]pyrrole-5-carboxylic acid

• ChemBase编号: 280890
• 分子式: C13H17NO4
• 平均质量: 251.27838
• 单一同位素质量: 251.11575803
• SMILES: n1(C(=O)OC(C)(C)C)cc2c(c1)CC(C(=O)O)C2
• Canonical SMILES: O=C(n1cc2c(c1)CC(C2)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-6-9-4-8(11(15)16)5-10(9)7-14/h6-8H,4-5H2,1-3H3,(H,15,16)
• InChIKey: DOHVKLVBXFLLGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(tert-butoxy)carbonyl]-2H,4H,5H,6H-cyclopenta[c]pyrrole-5-carboxylic acid
• IUPAC传统名: 2-(tert-butoxycarbonyl)-4H,5H,6H-cyclopenta[c]pyrrole-5-carboxylic acid
• 别名: 2-(tert-butoxycarbonyl)-2,4,5,6-tetrahydrocyclopenta[c]pyrrole-5-carboxylic acid

登记号

• MDL号: MFCD09971749
• PubChem SID: 180666421
• PubChem CID: 15814436

理论计算性质

• 质子供体: 1
• LogD (pH = 5.5): 0.2904537
• LogD (pH = 7.4): -1.0970467
• Log P: 2.27662
• 摩尔折射率: 64.6374 cm^3
• 极化性: 25.181017 Å^3
• 极化表面积: 68.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.505729
• 质子受体: 3

分子性质

理化性质

• 疏水性(logP): 2.087

产品相关信息

• 纯度: 95%