tert-butyl (3R,4R)-4-amino-3-methylpiperidine-1-carboxylate

• ChemBase编号: 310135
• 分子式: C11H22N2O2
• 平均质量: 214.30458
• 单一同位素质量: 214.16812795
• SMILES: C(=O)(N1C[C@H]([C@@H](CC1)N)C)OC(C)(C)C
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-8-7-13(6-5-9(8)12)10(14)15-11(2,3)4/h8-9H,5-7,12H2,1-4H3/t8-,9-/m1/s1
• InChIKey: UMBWKSXEVUZEMI-RKDXNWHRSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3R,4R)-4-amino-3-methylpiperidine-1-carboxylate
• IUPAC传统名: tert-butyl (3R,4R)-4-amino-3-methylpiperidine-1-carboxylate
• 别名: tert-butyl rac-(3R,4R)-4-amino-3-methyl-1-piperidinecarboxylate

登记号

• MDL号: MFCD18791218

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.2385223
• LogD (pH = 7.4): -1.7015104
• Log P: 0.78081596
• 摩尔折射率: 59.4867 cm^3
• 极化性: 23.692034 Å^3
• 极化表面积: 55.56 Å^2