ethyl 5-oxo-2-phenyl-4,5-dihydro-1H-pyrrole-3-carboxylate

• ChemBase ID: 254284
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: C1(=C(NC(=O)C1)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(NC(=O)C1)c1ccccc1
• InChI: InChI=1S/C13H13NO3/c1-2-17-13(16)10-8-11(15)14-12(10)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,14,15)
• InChIKey: FKEHEUVXUIVPLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-oxo-2-phenyl-4,5-dihydro-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 5-oxo-2-phenyl-1,4-dihydropyrrole-3-carboxylate
• Synonyms: ethyl 5-oxo-2-phenyl-4,5-dihydro-1H-pyrrole-3-carboxylate

Database IDs

• MDL Number: MFCD10511535
• PubChem SID: 164310194
• PubChem CID: 11183841

CALCULATED PROPERTIES

• Log P: 1.0434635
• Molar Refractivity: 63.551 cm^3
• Polarizability: 24.296303 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.601548
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.04346
• LogD (pH = 7.4): 1.0431911

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.661

Product Information

• Purity: 95%