methyl 5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylate

• ChemBase编号: 82707
• 分子式: C11H13NO3S
• 平均质量: 239.29082
• 单一同位素质量: 239.06161428
• SMILES: N1(C(=O)CC(C1)C(=O)OC)Cc1cccs1
• Canonical SMILES: COC(=O)C1CC(=O)N(C1)Cc1cccs1
• InChI: InChI=1S/C11H13NO3S/c1-15-11(14)8-5-10(13)12(6-8)7-9-3-2-4-16-9/h2-4,8H,5-7H2,1H3
• InChIKey: QITDVVRSFUQQTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylate
• IUPAC传统名: methyl 5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylate
• 别名: methyl 5-oxo-1-(2-thienylmethyl)pyrrolidine-3-carboxylate

登记号

• MDL号: MFCD01763892
• PubChem SID: 162069826
• PubChem CID: 2778982

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8059673
• LogD (pH = 7.4): 0.8059673
• Log P: 0.8059673
• 摩尔折射率: 59.5121 cm^3
• 极化性: 23.192238 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true