1-tert-butyl 3-methyl 4-(2-chloro-4-iodopyridin-3-yl)pyrrolidine-1,3-dicarboxylate

• ChemBase编号: 800445
• 分子式: C16H20ClIN2O4
• 平均质量: 466.69847
• 单一同位素质量: 466.01563281
• SMILES: N1(CC(C(C1)c1c(nccc1I)Cl)C(=O)OC)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)C1CN(CC1c1c(I)ccnc1Cl)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H20ClIN2O4/c1-16(2,3)24-15(22)20-7-9(10(8-20)14(21)23-4)12-11(18)5-6-19-13(12)17/h5-6,9-10H,7-8H2,1-4H3
• InChIKey: WYGBEWJBJRVROL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl 3-methyl 4-(2-chloro-4-iodopyridin-3-yl)pyrrolidine-1,3-dicarboxylate
• IUPAC传统名: 1-tert-butyl 3-methyl 4-(2-chloro-4-iodopyridin-3-yl)pyrrolidine-1,3-dicarboxylate
• 别名: 1-tert-Butyl 3-methyl 4-(2-chloro-4-iodopyridin-3-yl)pyrrolidine-1,3-dicarboxylate

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0549276
• LogD (pH = 7.4): 3.0549288
• Log P: 3.0549288
• 摩尔折射率: 99.7228 cm^3
• 极化性: 38.915874 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%