tert-butyl 3-(2-hydroxyethyl)azetidine-1-carboxylate

• ChemBase编号: 310063
• 分子式: C10H19NO3
• 平均质量: 201.26276
• 单一同位素质量: 201.13649347
• SMILES: N1(C(=O)OC(C)(C)C)CC(C1)CCO
• Canonical SMILES: OCCC1CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19NO3/c1-10(2,3)14-9(13)11-6-8(7-11)4-5-12/h8,12H,4-7H2,1-3H3
• InChIKey: PIEFOIGZJZFQQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(2-hydroxyethyl)azetidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-(2-hydroxyethyl)azetidine-1-carboxylate
• 别名: tert-butyl 3-(2-hydroxyethyl)-1-azetidinecarboxylate

登记号

• CAS号: 152537-03-6

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.46596298
• LogD (pH = 7.4): 0.46596298
• Log P: 0.46596298
• 摩尔折射率: 53.531 cm^3
• 极化性: 20.97339 Å^3
• 极化表面积: 49.77 Å^2