methyl (2S)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate

• ChemBase编号: 21295
• 分子式: C13H14F3NO3
• 平均质量: 289.2503696
• 单一同位素质量: 289.09257797
• SMILES: C(c1c(OC2C[C@H](NC2)C(=O)OC)cccc1)(F)(F)F
• Canonical SMILES: COC(=O)[C@H]1NCC(C1)Oc1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H14F3NO3/c1-19-12(18)10-6-8(7-17-10)20-11-5-3-2-4-9(11)13(14,15)16/h2-5,8,10,17H,6-7H2,1H3/t8?,10-/m0/s1
• InChIKey: XLLHBZJSDJWEIK-HTLJXXAVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate
• 别名: Methyl (2S,4S)-4-[2-(trifluoromethyl)phenoxy]-2-pyrrolidinecarboxylate

登记号

• MDL号: MFCD08688410
• PubChem SID: 160984602
• PubChem CID: 45075597

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0809611
• LogD (pH = 7.4): 2.062427
• Log P: 2.1130552
• 摩尔折射率: 64.3849 cm^3
• 极化性: 24.838463 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false