(2S,4R)-1-[(tert-butoxy)carbonyl]-4-hydroxy-3,3-dimethylpyrrolidine-2-carboxylic acid

• ChemBase编号: 799445
• 分子式: C12H21NO5
• 平均质量: 259.29884
• 单一同位素质量: 259.14197278
• SMILES: N1([C@@H](C([C@H](C1)O)(C)C)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@H]1N(C[C@@H](C1(C)C)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO5/c1-11(2,3)18-10(17)13-6-7(14)12(4,5)8(13)9(15)16/h7-8,14H,6H2,1-5H3,(H,15,16)/t7-,8+/m0/s1
• InChIKey: KHLBNVGMWMAGJM-JGVFFNPUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(tert-butoxy)carbonyl]-4-hydroxy-3,3-dimethylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-1-(tert-butoxycarbonyl)-4-hydroxy-3,3-dimethylpyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-N-Boc-4-hydroxy-3,3-dimethylpyrrolidine-2-carboxylic acid

登记号

• CAS号: 173913-66-1

理论计算性质

• Acid pKa: 3.956017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5417231
• LogD (pH = 7.4): -2.1737225
• Log P: 1.0100292
• 摩尔折射率: 63.1366 cm^3
• 极化性: 25.256908 Å^3
• 极化表面积: 87.07 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%