methyl (2S)-4-[3,5-bis(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate

• ChemBase编号: 21279
• 分子式: C14H13F6NO3
• 平均质量: 357.2483392
• 单一同位素质量: 357.0799626
• SMILES: C(c1cc(C(F)(F)F)cc(c1)OC1C[C@H](NC1)C(=O)OC)(F)(F)F
• Canonical SMILES: COC(=O)[C@H]1NCC(C1)Oc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H13F6NO3/c1-23-12(22)11-5-10(6-21-11)24-9-3-7(13(15,16)17)2-8(4-9)14(18,19)20/h2-4,10-11,21H,5-6H2,1H3/t10?,11-/m0/s1
• InChIKey: XSGUXDHUULXEIK-DTIOYNMSSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-4-[3,5-bis(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-4-[3,5-bis(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate
• 别名: Methyl (2S,4S)-4-[3,5-bis(trifluoromethyl)-phenoxy]-2-pyrrolidinecarboxylate

登记号

• MDL号: MFCD08688184
• PubChem SID: 160984586
• PubChem CID: 45075581

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.942147
• LogD (pH = 7.4): 2.9382079
• Log P: 2.9909036
• 摩尔折射率: 70.3586 cm^3
• 极化性: 26.37333 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6
• 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