(2S,4S)-1-[(tert-butoxy)carbonyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid

• ChemBase编号: 47582
• 分子式: C17H19F3N2O7
• 平均质量: 420.3371696
• 单一同位素质量: 420.11443562
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C17H19F3N2O7/c1-16(2,3)29-15(25)21-8-10(7-12(21)14(23)24)28-13-5-4-9(17(18,19)20)6-11(13)22(26)27/h4-6,10,12H,7-8H2,1-3H3,(H,23,24)/t10-,12-/m0/s1
• InChIKey: MUEKRMPXOVXPFC-JQWIXIFHSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD13561439
• PubChem SID: 162052345
• PubChem CID: 56831509

理论计算性质

• Acid pKa: 2.9618356
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.69310844
• LogD (pH = 7.4): -0.288612
• Log P: 3.1903384
• 摩尔折射率: 91.9356 cm^3
• 极化性: 34.538853 Å^3
• 极化表面积: 121.89 Å^2
• 可自由旋转的化学键: 7
• 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