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

• ChemBase编号: 242500
• 分子式: C13H23NO4
• 平均质量: 257.32602
• 单一同位素质量: 257.16270822
• SMILES: C1(C(C(=O)O)CCCC1)(NC(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(NC1(C)CCCCC1C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO4/c1-12(2,3)18-11(17)14-13(4)8-6-5-7-9(13)10(15)16/h9H,5-8H2,1-4H3,(H,14,17)(H,15,16)
• InChIKey: LSHSJLZEFNANGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(tert-butoxy)carbonyl]amino}-2-methylcyclohexane-1-carboxylic acid
• IUPAC传统名: 2-[(tert-butoxycarbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
• 别名: 2-{[(tert-butoxy)carbonyl]amino}-2-methylcyclohexane-1-carboxylic acid; CIS-2-TERT-BUTOXYCARBONYLAMINO-2-METHYL-CYCLOHEXANECARBOXYLIC ACID

登记号

• MDL号: MFCD22741191
• PubChem SID: 164298410
• PubChem CID: 53396908

理论计算性质

• Acid pKa: 4.5711074
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3489729
• LogD (pH = 7.4): -0.42548442
• Log P: 2.3251376
• 摩尔折射率: 66.5301 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: 111 - 113°C
• 疏水性(logP): 2.856

产品相关信息

• 纯度: 95%; 98%