methyl 5-(2-fluorophenyl)-4-(hydroxymethyl)-2-methylpyrrolidine-2-carboxylate

• ChemBase编号: 25219
• 分子式: C14H18FNO3
• 平均质量: 267.2960232
• 单一同位素质量: 267.12707166
• SMILES: N1C(C(=O)OC)(CC(C1c1c(F)cccc1)CO)C
• Canonical SMILES: OCC1CC(NC1c1ccccc1F)(C)C(=O)OC
• InChI: InChI=1S/C14H18FNO3/c1-14(13(18)19-2)7-9(8-17)12(16-14)10-5-3-4-6-11(10)15/h3-6,9,12,16-17H,7-8H2,1-2H3
• InChIKey: ROIPMFHLOHQETF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(2-fluorophenyl)-4-(hydroxymethyl)-2-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl 5-(2-fluorophenyl)-4-(hydroxymethyl)-2-methylpyrrolidine-2-carboxylate
• 别名: Methyl 5-(2-fluorophenyl)-4-(hydroxymethyl)-2-methylpyrrolidine-2-carboxylate

登记号

• MDL号: MFCD09971911
• PubChem SID: 160988526
• PubChem CID: 46736079

理论计算性质

• Acid pKa: 15.407054
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7513166
• LogD (pH = 7.4): 1.3609366
• Log P: 1.3783116
• 摩尔折射率: 68.3474 cm^3
• 极化性: 26.93804 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false