2-[(tert-butoxy)carbonyl]-1H,2H,3H,4H,5H,6H-cyclopenta[c]pyrrole-5-carboxylic acid

• ChemBase编号: 280892
• 分子式: C13H19NO4
• 平均质量: 253.29426
• 单一同位素质量: 253.13140809
• SMILES: N1(C(=O)OC(C)(C)C)CC2=C(C1)CC(C(=O)O)C2
• Canonical SMILES: O=C(N1CC2=C(C1)CC(C2)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C13H19NO4/c1-13(2,3)18-12(17)14-6-9-4-8(11(15)16)5-10(9)7-14/h8H,4-7H2,1-3H3,(H,15,16)
• InChIKey: LNPSYPDAAAHAAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(tert-butoxy)carbonyl]-1H,2H,3H,4H,5H,6H-cyclopenta[c]pyrrole-5-carboxylic acid
• IUPAC传统名: 2-(tert-butoxycarbonyl)-1H,3H,4H,5H,6H-cyclopenta[c]pyrrole-5-carboxylic acid
• 别名: 2-(tert-butoxycarbonyl)-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid

登记号

• MDL号: MFCD09971751
• PubChem SID: 180666423
• PubChem CID: 25324777

理论计算性质

• Acid pKa: 3.8334088
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.53361994
• LogD (pH = 7.4): -2.1104054
• Log P: 1.1363151
• 摩尔折射率: 65.6408 cm^3
• 极化性: 25.450031 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.381

产品相关信息

• 纯度: 95%