2-{[(tert-butoxy)carbonyl]amino}-3-(trifluoromethyl)cyclopropane-1-carboxylic acid

• ChemBase编号: 281939
• 分子式: C10H14F3NO4
• 平均质量: 269.2176696
• 单一同位素质量: 269.08749259
• SMILES: C1(C(C1NC(=O)OC(C)(C)C)C(=O)O)C(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)NC1C(C1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C10H14F3NO4/c1-9(2,3)18-8(17)14-6-4(7(15)16)5(6)10(11,12)13/h4-6H,1-3H3,(H,14,17)(H,15,16)
• InChIKey: KBRGTGJXOCZAAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(tert-butoxy)carbonyl]amino}-3-(trifluoromethyl)cyclopropane-1-carboxylic acid
• IUPAC传统名: 2-[(tert-butoxycarbonyl)amino]-3-(trifluoromethyl)cyclopropane-1-carboxylic acid
• 别名: 2-{[(tert-butoxy)carbonyl]amino}-3-(trifluoromethyl)cyclopropane-1-carboxylic acid

登记号

• MDL号: MFCD16547759
• PubChem SID: 180667470
• PubChem CID: 47003596

理论计算性质

• Acid pKa: 4.167886
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.07325737
• LogD (pH = 7.4): -1.7984794
• Log P: 1.2762287
• 摩尔折射率: 53.3414 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): 2.715

产品相关信息

• 纯度: 95%