(2S,4S)-1-[(tert-butoxy)carbonyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid

• ChemBase编号: 21238
• 分子式: C17H20F3NO5
• 平均质量: 375.3396096
• 单一同位素质量: 375.12935741
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(cc1)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C17H20F3NO5/c1-16(2,3)26-15(24)21-9-12(8-13(21)14(22)23)25-11-6-4-10(5-7-11)17(18,19)20/h4-7,12-13H,8-9H2,1-3H3,(H,22,23)/t12-,13-/m0/s1
• InChIKey: PBYOZHFYGUBOSZ-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-1-(tert-butoxycarbonyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid
• 别名: (2S,4S)-1-(tert-Butoxycarbonyl)-4-[4-(trifluoro-methyl)phenoxy]-2-pyrrolidinecarboxylic acid

登记号

• MDL号: MFCD08687146
• PubChem SID: 160984545
• PubChem CID: 24902596

理论计算性质

• Acid pKa: 3.56684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3230228
• LogD (pH = 7.4): -0.10397167
• Log P: 3.250354
• 摩尔折射率: 84.6109 cm^3
• 极化性: 32.43149 Å^3
• 极化表面积: 76.07 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