methyl 4-hydroxy-1-{[3-(trifluoromethyl)phenyl]carbamoyl}pyrrolidine-2-carboxylate

• ChemBase编号: 41335
• 分子式: C14H15F3N2O4
• 平均质量: 332.2751096
• 单一同位素质量: 332.09839163
• SMILES: N1(C(=O)Nc2cc(ccc2)C(F)(F)F)C(C(=O)OC)CC(C1)O
• Canonical SMILES: COC(=O)C1CC(CN1C(=O)Nc1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C14H15F3N2O4/c1-23-12(21)11-6-10(20)7-19(11)13(22)18-9-4-2-3-8(5-9)14(15,16)17/h2-5,10-11,20H,6-7H2,1H3,(H,18,22)
• InChIKey: FFANPHGIUWHMOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-hydroxy-1-{[3-(trifluoromethyl)phenyl]carbamoyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl 4-hydroxy-1-{[3-(trifluoromethyl)phenyl]carbamoyl}pyrrolidine-2-carboxylate
• 别名: Methyl 4-hydroxy-1-{[3-(trifluoromethyl)anilino]carbonyl}-2-pyrrolidinecarboxylate; Methyl 4-hydroxy-1-{[3-(trifluoromethyl)anilino]-carbonyl}-2-pyrrolidinecarboxylate

登记号

• MDL号: MFCD00202782
• PubChem SID: 162046098
• PubChem CID: 2783038

理论计算性质

• Acid pKa: 13.063354
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2965448
• LogD (pH = 7.4): 1.2965438
• Log P: 1.2965448
• 摩尔折射率: 74.8227 cm^3
• 极化性: 27.589949 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 183 - 185 °C; 183-185°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%