4-[5-(methoxycarbonyl)-1H-pyrrol-3-yl]-4-oxobutanoic acid

• ChemBase ID: 238060
• Molecular Formular: C10H11NO5
• Molecular Mass: 225.19804
• Monoisotopic Mass: 225.06372246
• SMILES: c1(cc([nH]c1)C(=O)OC)C(=O)CCC(=O)O
• Canonical SMILES: COC(=O)c1[nH]cc(c1)C(=O)CCC(=O)O
• InChI: InChI=1S/C10H11NO5/c1-16-10(15)7-4-6(5-11-7)8(12)2-3-9(13)14/h4-5,11H,2-3H2,1H3,(H,13,14)
• InChIKey: VMYWLGNDBSZOLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(methoxycarbonyl)-1H-pyrrol-3-yl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[5-(methoxycarbonyl)-1H-pyrrol-3-yl]-4-oxobutanoic acid
• Synonyms: 4-[5-(methoxycarbonyl)-1H-pyrrol-3-yl]-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD22391961
• PubChem SID: 164293970
• PubChem CID: 71756080

CALCULATED PROPERTIES

• Acid pKa: 3.491392
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6408722
• LogD (pH = 7.4): -3.0221558
• Log P: 0.35911828
• Molar Refractivity: 54.0157 cm^3
• Polarizability: 20.556879 Å^3
• Polar Surface Area: 96.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.422

Product Information

• Purity: 95%