(2R)-1-[(tert-butoxy)carbonyl]-2-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 309497
• 分子式: C11H19NO4
• 平均质量: 229.27286
• 单一同位素质量: 229.13140809
• SMILES: N1(C(=O)OC(C)(C)C)[C@@](C(=O)O)(CCC1)C
• Canonical SMILES: O=C(N1CCC[C@]1(C)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO4/c1-10(2,3)16-9(15)12-7-5-6-11(12,4)8(13)14/h5-7H2,1-4H3,(H,13,14)/t11-/m1/s1
• InChIKey: YQXRKJHVAUKXRN-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-[(tert-butoxy)carbonyl]-2-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2R)-1-(tert-butoxycarbonyl)-2-methylpyrrolidine-2-carboxylic acid
• 别名: 1-(tert-butoxycarbonyl)-2-methyl-D-proline

登记号

• CAS号: 166170-15-6
• MDL号: MFCD06797554

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11176445
• LogD (pH = 7.4): -1.5387996
• Log P: 1.6188176
• 摩尔折射率: 57.7727 cm^3
• 极化性: 22.755922 Å^3
• 极化表面积: 66.84 Å^2