tert-butyl N-[(1r,4r*)-4-hydroxy-1-methylcyclohexyl]carbamate

• ChemBase编号: 796261
• 分子式: C12H23NO3
• 平均质量: 229.31592
• 单一同位素质量: 229.1677936
• SMILES: N(C(=O)OC(C)(C)C)[C@@]1(CC[C@H](CC1)O)C
• Canonical SMILES: O[C@@H]1CC[C@@](CC1)(C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23NO3/c1-11(2,3)16-10(15)13-12(4)7-5-9(14)6-8-12/h9,14H,5-8H2,1-4H3,(H,13,15)/t9-,12-
• InChIKey: JJAVBBNDEUQQSR-OTCDBFHCSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(1r,4r*)-4-hydroxy-1-methylcyclohexyl]carbamate
• IUPAC传统名: tert-butyl N-[(1r,4r*)-4-hydroxy-1-methylcyclohexyl]carbamate
• 别名: Carbamic acid, (trans-4-hydroxy-1-methylcyclohexyl)-, 1,1-dimethylethyl ester (9CI)

登记号

• CAS号: 412293-61-9

理论计算性质

• Acid pKa: 14.775244
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5597672
• LogD (pH = 7.4): 1.5597671
• Log P: 1.5597672
• 摩尔折射率: 62.1137 cm^3
• 极化性: 24.640623 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%