(2S,4S)-1-[(tert-butoxy)carbonyl]-4-(2,5-difluorophenoxy)pyrrolidine-2-carboxylic acid

• ChemBase编号: 21271
• 分子式: C16H19F2NO5
• 平均质量: 343.3225664
• 单一同位素质量: 343.12312915
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1cc(ccc1F)F
• Canonical SMILES: Fc1ccc(c(c1)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)F
• InChI: InChI=1S/C16H19F2NO5/c1-16(2,3)24-15(22)19-8-10(7-12(19)14(20)21)23-13-6-9(17)4-5-11(13)18/h4-6,10,12H,7-8H2,1-3H3,(H,20,21)/t10-,12-/m0/s1
• InChIKey: JNFRPDDWUFDMJO-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-(2,5-difluorophenoxy)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-1-(tert-butoxycarbonyl)-4-(2,5-difluorophenoxy)pyrrolidine-2-carboxylic acid
• 别名: (2S,4S)-1-(tert-Butoxycarbonyl)-4-(2,5-difluoro-phenoxy)-2-pyrrolidinecarboxylic acid

登记号

• MDL号: MFCD08687095
• PubChem SID: 160984578
• PubChem CID: 24902599

理论计算性质

• Acid pKa: 3.5602818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7242585
• LogD (pH = 7.4): -0.69858146
• Log P: 2.6579096
• 摩尔折射率: 79.07 cm^3
• 极化性: 30.711073 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false