ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-3-carboxylate

• ChemBase编号: 51213
• 分子式: C8H12F3NO2
• 平均质量: 211.1815896
• 单一同位素质量: 211.08201329
• SMILES: [C@H]1([C@@H](C(=O)OCC)CNC1)C(F)(F)F
• Canonical SMILES: CCOC(=O)[C@H]1CNC[C@@H]1C(F)(F)F
• InChI: InChI=1S/C8H12F3NO2/c1-2-14-7(13)5-3-12-4-6(5)8(9,10)11/h5-6,12H,2-4H2,1H3/t5-,6-/m0/s1
• InChIKey: IVCFRARIWGMGRC-WDSKDSINSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-3-carboxylate
• IUPAC传统名: ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-3-carboxylate
• 别名: trans-4-(trifluoromethyl)tetrahydro-1H-pyrrole-3-carboxylate; (3R,4R)-3-(Ethoxycarbonyl)-4-(trifluoromethyl)pyrrolidine; Ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-3-carboxylate 95+%; Ethyl (3R,4R)-4-(trifluoromethyl)tetrahydro-1H-pyrrole-3-carboxylate

登记号

• MDL号: MFCD16710266; MFCD16140288
• PubChem SID: 162055976
• PubChem CID: 49757527

理论计算性质

• Acid pKa: 18.106255
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.5841193
• LogD (pH = 7.4): -1.2247066
• Log P: 0.6406989
• 摩尔折射率: 43.0905 cm^3
• 极化性: 16.569382 Å^3
• 极化表面积: 38.33 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: Oil

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%