tert-butyl (3S,4R)-3-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

• ChemBase编号: 37517
• 分子式: C17H22F3NO3
• 平均质量: 345.3566896
• 单一同位素质量: 345.15517823
• SMILES: C1[C@H]([C@@H](CN1C(=O)OC(C)(C)C)CO)c1c(cccc1)C(F)(F)F
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1c1ccccc1C(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H22F3NO3/c1-16(2,3)24-15(23)21-8-11(10-22)13(9-21)12-6-4-5-7-14(12)17(18,19)20/h4-7,11,13,22H,8-10H2,1-3H3/t11-,13+/m0/s1
• InChIKey: YLLMJWZDOOUCRJ-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3S,4R)-3-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl (3S,4R)-3-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
• 别名: tert-Butyl (3S,4R)-3-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

登记号

• MDL号: MFCD12028186
• PubChem SID: 161000824
• PubChem CID: 25220552

理论计算性质

• Acid pKa: 15.408241
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8425882
• LogD (pH = 7.4): 2.8425882
• Log P: 2.8425882
• 摩尔折射率: 84.0713 cm^3
• 极化性: 31.669054 Å^3
• 极化表面积: 49.77 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