(1S,2S)-1-{[(tert-butoxy)carbonyl]amino}-2-(trifluoromethyl)cyclopropane-1-carboxylic acid

• ChemBase编号: 281383
• 分子式: C10H14F3NO4
• 平均质量: 269.2176696
• 单一同位素质量: 269.08749259
• SMILES: [C@@]1([C@H](C1)C(F)(F)F)(NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(N[C@]1(C[C@@H]1C(F)(F)F)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C10H14F3NO4/c1-8(2,3)18-7(17)14-9(6(15)16)4-5(9)10(11,12)13/h5H,4H2,1-3H3,(H,14,17)(H,15,16)/t5-,9-/m0/s1
• InChIKey: KJGSUQDOMSXKIH-CDUCUWFYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-1-{[(tert-butoxy)carbonyl]amino}-2-(trifluoromethyl)cyclopropane-1-carboxylic acid
• IUPAC传统名: (1S,2S)-1-[(tert-butoxycarbonyl)amino]-2-(trifluoromethyl)cyclopropane-1-carboxylic acid
• 别名: (1S,2S)-1-[(tert-butoxycarbonyl)amino]-2-(trifluoromethyl)cyclopropanecarboxylic acid

登记号

• MDL号: MFCD11858170
• PubChem SID: 180666914
• PubChem CID: 39872281

理论计算性质

• Acid pKa: 3.7130823
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.36224857
• LogD (pH = 7.4): -1.9104247
• Log P: 1.424939
• 摩尔折射率: 53.3799 cm^3
• 极化性: 20.593412 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.49

产品相关信息

• 纯度: 95%