tert-butyl 3-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate

• ChemBase编号: 309221
• 分子式: C10H20N2O3
• 平均质量: 216.2774
• 单一同位素质量: 216.14739251
• SMILES: C(=O)(N1CC(CC1)(O)CN)OC(C)(C)C
• Canonical SMILES: NCC1(O)CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O3/c1-9(2,3)15-8(13)12-5-4-10(14,6-11)7-12/h14H,4-7,11H2,1-3H3
• InChIKey: MCGDVVXFTUKWNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate
• 别名: tert-butyl 3-(aminomethyl)-3-hydroxy-1-pyrrolidinecarboxylate

登记号

• CAS号: 114214-73-2
• MDL号: MFCD18917057

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.4731455
• LogD (pH = 7.4): -2.3061037
• Log P: -0.52480066
• 摩尔折射率: 56.3868 cm^3
• 极化性: 22.50289 Å^3
• 极化表面积: 75.79 Å^2