methyl (1s,3s)-3-aminocyclobutane-1-carboxylate

• ChemBase编号: 310037
• 分子式: C6H11NO2
• 平均质量: 129.15704
• 单一同位素质量: 129.0789786
• SMILES: [C@@H]1(C(=O)OC)C[C@@H](C1)N
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](C1)N
• InChI: InChI=1S/C6H11NO2/c1-9-6(8)4-2-5(7)3-4/h4-5H,2-3,7H2,1H3/t4-,5+
• InChIKey: XWBSFYWZNUKOEY-SYDPRGILSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1s,3s)-3-aminocyclobutane-1-carboxylate
• IUPAC传统名: methyl (1s,3s)-3-aminocyclobutane-1-carboxylate
• 别名: methyl cis-3-aminocyclobutanecarboxylate

登记号

• CAS号: 1212823-38-5

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.370557
• LogD (pH = 7.4): -2.9473498
• Log P: -0.3466871
• 摩尔折射率: 32.74 cm^3
• 极化性: 13.364334 Å^3
• 极化表面积: 52.32 Å^2