ethyl 1-cyclopropyl-4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase编号: 83175
• 分子式: C13H17NO3
• 平均质量: 235.27898
• 单一同位素质量: 235.12084341
• SMILES: n1(C2CC2)c(c(c(c1C)C=O)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c(C)n(c(c1C=O)C)C1CC1
• InChI: InChI=1S/C13H17NO3/c1-4-17-13(16)12-9(3)14(10-5-6-10)8(2)11(12)7-15/h7,10H,4-6H2,1-3H3
• InChIKey: RVFNMIRKPZAHOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-cyclopropyl-4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 1-cyclopropyl-4-formyl-2,5-dimethylpyrrole-3-carboxylate
• 别名: ethyl 1-cyclopropyl-4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylate

登记号

• CAS号: 423768-53-0
• MDL号: MFCD03659714
• PubChem SID: 162070294
• PubChem CID: 2779798

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2142804
• LogD (pH = 7.4): 2.2142804
• Log P: 2.2142804
• 摩尔折射率: 66.582 cm^3
• 极化性: 24.468191 Å^3
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true