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

• ChemBase ID: 249904
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: C1(=C(CC(=O)N1c1ccccc1)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)C1=C(N)N(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C13H14N2O3/c1-2-18-13(17)10-8-11(16)15(12(10)14)9-6-4-3-5-7-9/h3-7H,2,8,14H2,1H3
• InChIKey: XBKXRZAFZYJPRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03152482
• PubChem SID: 164305814
• PubChem CID: 2345126

CALCULATED PROPERTIES

• Acid pKa: 11.722478
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1259699
• LogD (pH = 7.4): 1.1259732
• Log P: 1.1259941
• Molar Refractivity: 75.4782 cm^3
• Polarizability: 25.362507 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%