2-[4-(methoxycarbonyl)-5-methyl-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]acetic acid

• ChemBase ID: 79355
• Molecular Formular: C9H11NO5
• Molecular Mass: 213.18734
• Monoisotopic Mass: 213.06372246
• SMILES: N1C(=C(C(C1=O)CC(=O)O)C(=O)OC)C
• Canonical SMILES: COC(=O)C1=C(C)NC(=O)C1CC(=O)O
• InChI: InChI=1S/C9H11NO5/c1-4-7(9(14)15-2)5(3-6(11)12)8(13)10-4/h5H,3H2,1-2H3,(H,10,13)(H,11,12)
• InChIKey: WLKUVVIAHUXPSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(methoxycarbonyl)-5-methyl-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]acetic acid
• IUPAC Traditional name: [4-(methoxycarbonyl)-5-methyl-2-oxo-1,3-dihydropyrrol-3-yl]acetic acid
• Synonyms: 2-[4-(methoxycarbonyl)-5-methyl-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]acetic acid

Database IDs

• CAS Number: 77978-73-5
• MDL Number: MFCD00173859
• PubChem SID: 162044118
• PubChem CID: 2774998

CALCULATED PROPERTIES

• Acid pKa: 4.0151844
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.508606
• LogD (pH = 7.4): -4.1640606
• Log P: -1.0136964
• Molar Refractivity: 49.7793 cm^3
• Polarizability: 19.021217 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%