tert-butyl 2-{[(2-fluoropyridin-3-yl)oxy]methyl}azetidine-1-carboxylate

• ChemBase编号: 811861
• 分子式: C14H19FN2O3
• 平均质量: 282.3106632
• 单一同位素质量: 282.1379707
• SMILES: C1C(N(C1)C(=O)OC(C)(C)C)COc1c(nccc1)F
• Canonical SMILES: O=C(N1CCC1COc1cccnc1F)OC(C)(C)C
• InChI: InChI=1S/C14H19FN2O3/c1-14(2,3)20-13(18)17-8-6-10(17)9-19-11-5-4-7-16-12(11)15/h4-5,7,10H,6,8-9H2,1-3H3
• InChIKey: FFJHTCCUJXLLCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-{[(2-fluoropyridin-3-yl)oxy]methyl}azetidine-1-carboxylate
• IUPAC传统名: tert-butyl 2-{[(2-fluoropyridin-3-yl)oxy]methyl}azetidine-1-carboxylate
• 别名: 2-[[(2-FLUORO-3-PYRIDINYL)OXY]METHYL]-1-AZETIDINECARBOXYLIC ACID 1,1-DIMETHYLETHYL ESTER

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.001526
• LogD (pH = 7.4): 2.0015264
• Log P: 2.0015264
• 摩尔折射率: 71.8815 cm^3
• 极化性: 27.600294 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%