2-{[(tert-butoxy)carbonyl]amino}-1-methylcyclohexane-1-carboxylic acid

• ChemBase编号: 246690
• 分子式: C13H23NO4
• 平均质量: 257.32602
• 单一同位素质量: 257.16270822
• SMILES: C1(C(=O)O)(C(NC(=O)OC(C)(C)C)CCCC1)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCCCC1(C)C(=O)O
• InChI: InChI=1S/C13H23NO4/c1-12(2,3)18-11(17)14-9-7-5-6-8-13(9,4)10(15)16/h9H,5-8H2,1-4H3,(H,14,17)(H,15,16)
• InChIKey: IXJBTLDTKNSTOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(tert-butoxy)carbonyl]amino}-1-methylcyclohexane-1-carboxylic acid
• IUPAC传统名: 2-[(tert-butoxycarbonyl)amino]-1-methylcyclohexane-1-carboxylic acid
• 别名: 2-{[(tert-butoxy)carbonyl]amino}-1-methylcyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164302600
• PubChem CID: 17946843

理论计算性质

• Acid pKa: 4.530199
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5877432
• LogD (pH = 7.4): -0.18382765
• Log P: 2.6005754
• 摩尔折射率: 66.3929 cm^3
• 极化性: 26.41152 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 149 - 151°C
• 疏水性(logP): 2.856

产品相关信息

• 纯度: 95%