methyl 5-oxo-1-(piperidin-4-yl)pyrrolidine-3-carboxylate

• ChemBase编号: 799578
• 分子式: C11H18N2O3
• 平均质量: 226.27222
• 单一同位素质量: 226.13174245
• SMILES: N1(CC(CC1=O)C(=O)OC)C1CCNCC1
• Canonical SMILES: COC(=O)C1CC(=O)N(C1)C1CCNCC1
• InChI: InChI=1S/C11H18N2O3/c1-16-11(15)8-6-10(14)13(7-8)9-2-4-12-5-3-9/h8-9,12H,2-7H2,1H3
• InChIKey: LJQQLOWGDVLFCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-oxo-1-(piperidin-4-yl)pyrrolidine-3-carboxylate
• IUPAC传统名: methyl 5-oxo-1-(piperidin-4-yl)pyrrolidine-3-carboxylate
• 别名: methyl 5-oxo-1-(piperidin-4-yl)pyrrolidine-3-carboxylate

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.407794
• LogD (pH = 7.4): -3.7228968
• Log P: -1.187629
• 摩尔折射率: 58.166 cm^3
• 极化性: 23.078491 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%