(3R,4R)-1-[(tert-butoxy)carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 274613
• 分子式: C11H16F3NO4
• 平均质量: 283.2442496
• 单一同位素质量: 283.10314266
• SMILES: [C@H]1([C@H](CN(C(=O)OC(C)(C)C)C1)C(=O)O)C(F)(F)F
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)C(F)(F)F)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H16F3NO4/c1-10(2,3)19-9(18)15-4-6(8(16)17)7(5-15)11(12,13)14/h6-7H,4-5H2,1-3H3,(H,16,17)/t6-,7-/m0/s1
• InChIKey: DIFRWCMZFYQBQP-BQBZGAKWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(tert-butoxy)carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3R,4R)-1-(tert-butoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• 别名: (3R,4R)-1-[(tert-butoxy)carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

登记号

• MDL号: MFCD18838910
• PubChem SID: 164330523
• PubChem CID: 54593281

理论计算性质

• Acid pKa: 4.2822437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20964552
• LogD (pH = 7.4): -1.54106
• Log P: 1.4511051
• 摩尔折射率: 58.5679 cm^3
• 极化性: 22.369293 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 117 - 119°C
• 疏水性(logP): 2.13

产品相关信息

• 纯度: 95%