2-amino-5-(butan-2-yl)-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxamide

• ChemBase ID: 280219
• Molecular Formular: C9H15N3O2
• Molecular Mass: 197.2343
• Monoisotopic Mass: 197.11642674
• SMILES: C1(=C(NC(C1=O)C(CC)C)N)C(=O)N
• Canonical SMILES: CCC(C1NC(=C(C1=O)C(=O)N)N)C
• InChI: InChI=1S/C9H15N3O2/c1-3-4(2)6-7(13)5(9(11)14)8(10)12-6/h4,6,12H,3,10H2,1-2H3,(H2,11,14)
• InChIKey: QDGOXQPZHQWJOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(butan-2-yl)-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 2-amino-4-oxo-5-(sec-butyl)-1,5-dihydropyrrole-3-carboxamide
• Synonyms: 2-amino-5-sec-butyl-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxamide

Database IDs

• MDL Number: MFCD09702231
• PubChem SID: 180665750
• PubChem CID: 16228870

CALCULATED PROPERTIES

• Acid pKa: 6.0504093
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.017099028
• LogD (pH = 7.4): -1.2709279
• Log P: 0.09091811
• Molar Refractivity: 61.6162 cm^3
• Polarizability: 19.9345 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.457

Product Information

• Purity: 95%