methyl 3-{[(tert-butoxy)carbonyl]amino}-3-(2,4-difluorophenyl)propanoate

• ChemBase编号: 801337
• 分子式: C15H19F2NO4
• 平均质量: 315.3124664
• 单一同位素质量: 315.12821453
• SMILES: C(=O)(CC(c1c(cc(cc1)F)F)NC(=O)OC(C)(C)C)OC
• Canonical SMILES: COC(=O)CC(c1ccc(cc1F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H19F2NO4/c1-15(2,3)22-14(20)18-12(8-13(19)21-4)10-6-5-9(16)7-11(10)17/h5-7,12H,8H2,1-4H3,(H,18,20)
• InChIKey: MDFUNJLSNXBRHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(tert-butoxy)carbonyl]amino}-3-(2,4-difluorophenyl)propanoate
• IUPAC传统名: methyl 3-[(tert-butoxycarbonyl)amino]-3-(2,4-difluorophenyl)propanoate
• 别名: METHYL 3-[(TERT-BUTOXYCARBONYL)AMINO]-3-(2,4-DIFLUOROPHENYL)PROPANOATE

理论计算性质

• Acid pKa: 12.458017
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7971725
• LogD (pH = 7.4): 2.7971692
• Log P: 2.7971728
• 摩尔折射率: 75.0605 cm^3
• 极化性: 29.076256 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%