tert-butyl 4-cyano-2-methyl-3-oxopyrrolidine-1-carboxylate

• ChemBase编号: 802881
• 分子式: C11H16N2O3
• 平均质量: 224.25634
• 单一同位素质量: 224.11609238
• SMILES: N1(C(C(=O)C(C1)C#N)C)C(=O)OC(C)(C)C
• Canonical SMILES: CC1C(=O)C(CN1C(=O)OC(C)(C)C)C#N
• InChI: InChI=1S/C11H16N2O3/c1-7-9(14)8(5-12)6-13(7)10(15)16-11(2,3)4/h7-8H,6H2,1-4H3
• InChIKey: SAGXHNJYGHDMQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-cyano-2-methyl-3-oxopyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-cyano-2-methyl-3-oxopyrrolidine-1-carboxylate
• 别名: TERT-BUTYL 4-CYANO-2-METHYL-3-OXOPYRROLIDINE-1-CARBOXYLATE

登记号

• CAS号: 1196157-54-6

理论计算性质

• Acid pKa: 9.976045
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1976428
• LogD (pH = 7.4): 1.1965194
• Log P: 1.1976571
• 摩尔折射率: 57.2294 cm^3
• 极化性: 22.150177 Å^3
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%