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

• ChemBase编号: 310042
• 分子式: C10H20N2O2
• 平均质量: 200.278
• 单一同位素质量: 200.15247789
• SMILES: N1(C(=O)OC(C)(C)C)CC(C1)(CN)C
• Canonical SMILES: NCC1(C)CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O2/c1-9(2,3)14-8(13)12-6-10(4,5-11)7-12/h5-7,11H2,1-4H3
• InChIKey: NUSZXESXGDKVCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(aminomethyl)-3-methylazetidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-(aminomethyl)-3-methylazetidine-1-carboxylate
• 别名: tert-butyl 3-(aminomethyl)-3-methyl-1-azetidinecarboxylate

登记号

• CAS号: 1158758-85-0

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.4192023
• LogD (pH = 7.4): -1.4354056
• Log P: 0.56277156
• 摩尔折射率: 54.7764 cm^3
• 极化性: 21.854008 Å^3
• 极化表面积: 55.56 Å^2