3-hydroxy-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 244051
• 分子式: C6H8F3NO3
• 平均质量: 199.1278296
• 单一同位素质量: 199.04562778
• SMILES: OC(=O)C1NCCC1(O)C(F)(F)F
• Canonical SMILES: OC(=O)C1NCCC1(O)C(F)(F)F
• InChI: InChI=1S/C6H8F3NO3/c7-6(8,9)5(13)1-2-10-3(5)4(11)12/h3,10,13H,1-2H2,(H,11,12)
• InChIKey: OYHYGANEXOYGJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: 3-hydroxy-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid
• 别名: 3-hydroxy-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid

登记号

• MDL号: MFCD22628432
• PubChem SID: 164299961
• PubChem CID: 71757399

理论计算性质

• Acid pKa: 1.1596574
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8374646
• LogD (pH = 7.4): -2.843689
• Log P: -2.8374453
• 摩尔折射率: 34.7219 cm^3
• 极化性: 13.5854645 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.32

产品相关信息

• 纯度: null%