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

• ChemBase编号: 282640
• 分子式: C13H12F3NO4
• 平均质量: 303.2338896
• 单一同位素质量: 303.07184253
• SMILES: C1(C(C1NC(=O)OCc1ccccc1)C(=O)O)C(F)(F)F
• Canonical SMILES: O=C(NC1C(C1C(F)(F)F)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C13H12F3NO4/c14-13(15,16)9-8(11(18)19)10(9)17-12(20)21-6-7-4-2-1-3-5-7/h1-5,8-10H,6H2,(H,17,20)(H,18,19)
• InChIKey: JDHYIDIXFKGBMD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD16547760
• PubChem SID: 180668171
• PubChem CID: 47003597

理论计算性质

• Acid pKa: 4.0026774
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5794111
• LogD (pH = 7.4): -1.0957319
• Log P: 2.0868504
• 摩尔折射率: 64.1484 cm^3
• 极化性: 24.484545 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.154

产品相关信息

• 纯度: 95%