2-[4-(ethoxycarbonyl)-5-methyl-1H-pyrrol-3-yl]-4-(4-methylphenyl)-4-oxobutanoic acid; pyrrolidine

• ChemBase ID: 183506
• Molecular Formular: C23H30N2O5
• Molecular Mass: 414.4947
• Monoisotopic Mass: 414.21547207
• SMILES: c1(c(c([nH]c1)C)C(=O)OCC)C(CC(=O)c1ccc(cc1)C)C(=O)O.N1CCCC1
• Canonical SMILES: N1CCCC1.CCOC(=O)c1c(C)[nH]cc1C(C(=O)O)CC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H21NO5.C4H9N/c1-4-25-19(24)17-12(3)20-10-15(17)14(18(22)23)9-16(21)13-7-5-11(2)6-8-13;1-2-4-5-3-1/h5-8,10,14,20H,4,9H2,1-3H3,(H,22,23);5H,1-4H2
• InChIKey: RYXHFAILQXPBOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(ethoxycarbonyl)-5-methyl-1H-pyrrol-3-yl]-4-(4-methylphenyl)-4-oxobutanoic acid; pyrrolidine
• IUPAC Traditional name: 2-[4-(ethoxycarbonyl)-5-methyl-1H-pyrrol-3-yl]-4-(4-methylphenyl)-4-oxobutanoic acid; pyrrolidine

Database IDs

• PubChem SID: 164239416
• PubChem CID: 52993311

CALCULATED PROPERTIES

• Acid pKa: 4.0287423
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7037911
• LogD (pH = 7.4): 0.043345258
• Log P: 3.185698
• Molar Refractivity: 93.7472 cm^3
• Polarizability: 35.384594 Å^3
• Polar Surface Area: 96.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Pyrrolidinium salt
• Classification: Derivatives & analogs of Natural Compounds