methyl (2S)-4-(4-fluoro-2-methylphenoxy)pyrrolidine-2-carboxylate

• ChemBase编号: 21376
• 分子式: C13H16FNO3
• 平均质量: 253.2694432
• 单一同位素质量: 253.1114216
• SMILES: N1[C@H](C(=O)OC)CC(Oc2c(cc(cc2)F)C)C1
• Canonical SMILES: COC(=O)[C@H]1NCC(C1)Oc1ccc(cc1C)F
• InChI: InChI=1S/C13H16FNO3/c1-8-5-9(14)3-4-12(8)18-10-6-11(15-7-10)13(16)17-2/h3-5,10-11,15H,6-7H2,1-2H3/t10?,11-/m0/s1
• InChIKey: XOBIKFYACHXNJU-DTIOYNMSSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-4-(4-fluoro-2-methylphenoxy)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-4-(4-fluoro-2-methylphenoxy)pyrrolidine-2-carboxylate
• 别名: Methyl (2S,4S)-4-(4-fluoro-2-methylphenoxy)-2-pyrrolidinecarboxylate

登记号

• MDL号: MFCD08688240
• PubChem SID: 160984683
• PubChem CID: 45075630

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8071113
• LogD (pH = 7.4): 1.8339933
• Log P: 1.89133
• 摩尔折射率: 63.6688 cm^3
• 极化性: 25.093737 Å^3
• 极化表面积: 47.56 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