5-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 258976
• 分子式: C13H12F3NO3
• 平均质量: 287.2344896
• 单一同位素质量: 287.07692791
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H12F3NO3/c14-13(15,16)10-3-1-2-8(4-10)6-17-7-9(12(19)20)5-11(17)18/h1-4,9H,5-7H2,(H,19,20)
• InChIKey: XOXJFGFVNVEYQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 5-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• 别名: 5-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-3-carboxylic acid

登记号

• MDL号: MFCD09816969
• PubChem SID: 164314886
• PubChem CID: 20118479

理论计算性质

• Acid pKa: 4.1037865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21490979
• LogD (pH = 7.4): -1.4715153
• Log P: 1.6250403
• 摩尔折射率: 63.8268 cm^3
• 极化性: 23.684633 Å^3
• 极化表面积: 57.61 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: 109 - 111°C
• 疏水性(logP): 2.275

产品相关信息

• 纯度: 95%