tert-butyl 4-cyano-2,2-dimethyl-3-oxopyrrolidine-1-carboxylate

• ChemBase编号: 806546
• 分子式: C12H18N2O3
• 平均质量: 238.28292
• 单一同位素质量: 238.13174245
• SMILES: N1(C(C(=O)C(C1)C#N)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: N#CC1CN(C(C1=O)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H18N2O3/c1-11(2,3)17-10(16)14-7-8(6-13)9(15)12(14,4)5/h8H,7H2,1-5H3
• InChIKey: CIJITXVSORFVFB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 718632-42-9

理论计算性质

• Acid pKa: 9.845261
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6304036
• LogD (pH = 7.4): 1.6288862
• Log P: 1.6304231
• 摩尔折射率: 61.9427 cm^3
• 极化性: 23.977812 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%