ethyl 2-[(2Z)-4-hydroxy-5-oxo-4-(trifluoromethyl)pyrrolidin-2-ylidene]acetate

• ChemBase编号: 280311
• 分子式: C9H10F3NO4
• 平均质量: 253.1752096
• 单一同位素质量: 253.05619247
• SMILES: C1(C(=O)N/C(=C\C(=O)OCC)/C1)(C(F)(F)F)O
• Canonical SMILES: CCOC(=O)/C=C/1\NC(=O)C(C1)(O)C(F)(F)F
• InChI: InChI=1S/C9H10F3NO4/c1-2-17-6(14)3-5-4-8(16,7(15)13-5)9(10,11)12/h3,16H,2,4H2,1H3,(H,13,15)/b5-3-
• InChIKey: GANCNNHKJHYFKX-HYXAFXHYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(2Z)-4-hydroxy-5-oxo-4-(trifluoromethyl)pyrrolidin-2-ylidene]acetate
• IUPAC传统名: ethyl 2-[(2Z)-4-hydroxy-5-oxo-4-(trifluoromethyl)pyrrolidin-2-ylidene]acetate
• 别名: ethyl (2Z)-[4-hydroxy-5-oxo-4-(trifluoromethyl)pyrrolidin-2-ylidene]acetate

登记号

• MDL号: MFCD09702330
• PubChem SID: 180665842
• PubChem CID: 43810839

理论计算性质

• Acid pKa: 9.271342
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.11010896
• LogD (pH = 7.4): -0.1158307
• Log P: -0.11003552
• 摩尔折射率: 50.7173 cm^3
• 极化性: 18.719887 Å^3
• 极化表面积: 75.63 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

• 疏水性(logP): 1.231

产品相关信息

• 纯度: 95%