ethyl (3R,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate

• ChemBase编号: 51196
• 分子式: C15H18F3NO2
• 平均质量: 301.3041296
• 单一同位素质量: 301.12896348
• SMILES: [C@H]1([C@@H](C(=O)OCC)CN(C1)Cc1ccccc1)C(F)(F)F
• Canonical SMILES: CCOC(=O)[C@H]1CN(C[C@@H]1C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C15H18F3NO2/c1-2-21-14(20)12-9-19(10-13(12)15(16,17)18)8-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3/t12-,13-/m0/s1
• InChIKey: SJIVVBIUXVKZDK-STQMWFEESA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD16140283
• PubChem SID: 162055959
• PubChem CID: 50853168

理论计算性质

• Acid pKa: 18.015265
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.3792827
• LogD (pH = 7.4): 2.1411188
• Log P: 2.7744956
• 摩尔折射率: 72.9978 cm^3
• 极化性: 27.719261 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6
• 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
• TSCA收录: false

产品相关信息

• 纯度: >95%