(2S,3R)-1-[(tert-butoxy)carbonyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 277790
• 分子式: C11H16F3NO4
• 平均质量: 283.2442496
• 单一同位素质量: 283.10314266
• SMILES: N1(C(=O)OC(C)(C)C)[C@@H]([C@H](C(F)(F)F)CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1N(CC[C@H]1C(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H16F3NO4/c1-10(2,3)19-9(18)15-5-4-6(11(12,13)14)7(15)8(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)/t6-,7+/m1/s1
• InChIKey: BQBZFVBNWIBSHC-RQJHMYQMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-1-[(tert-butoxy)carbonyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,3R)-1-(tert-butoxycarbonyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid
• 别名: cis-1-[(tert-butoxy)carbonyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid

登记号

• MDL号: MFCD19686532
• PubChem SID: 164333700
• PubChem CID: 54594756

理论计算性质

• Acid pKa: 3.869939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10597161
• LogD (pH = 7.4): -1.5171727
• Log P: 1.741368
• 摩尔折射率: 58.3119 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

• 疏水性(logP): 2.202

产品相关信息

• 纯度: 95%