1-({[(tert-butoxy)carbonyl]amino}methyl)cyclopentane-1-carboxylic acid

• ChemBase编号: 237251
• 分子式: C12H21NO4
• 平均质量: 243.29944
• 单一同位素质量: 243.14705816
• SMILES: C1(C(=O)O)(CNC(=O)OC(C)(C)C)CCCC1
• Canonical SMILES: O=C(OC(C)(C)C)NCC1(CCCC1)C(=O)O
• InChI: InChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-8-12(9(14)15)6-4-5-7-12/h4-8H2,1-3H3,(H,13,16)(H,14,15)
• InChIKey: SZCQGYCDQVOYDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[(tert-butoxy)carbonyl]amino}methyl)cyclopentane-1-carboxylic acid
• IUPAC传统名: 1-{[(tert-butoxycarbonyl)amino]methyl}cyclopentane-1-carboxylic acid
• 别名: 1-({[(tert-butoxy)carbonyl]amino}methyl)cyclopentane-1-carboxylic acid; 1-(((tert-Butoxycarbonyl)amino)methyl)cyclopentanecarboxylic acid

登记号

• CAS号: 204514-22-7
• MDL号: MFCD09264201
• PubChem SID: 164293161
• PubChem CID: 17040204

理论计算性质

• Acid pKa: 4.4749937
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0432194
• LogD (pH = 7.4): -0.7230448
• Log P: 2.1060467
• 摩尔折射率: 62.0511 cm^3
• 极化性: 24.582556 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 123 - 125°C
• 疏水性(logP): 2.397

产品相关信息

• 纯度: 95%; 95+%