methyl 5-benzyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 121139
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: c1([nH]c(cc1)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc([nH]1)Cc1ccccc1
• InChI: InChI=1S/C13H13NO2/c1-16-13(15)12-8-7-11(14-12)9-10-5-3-2-4-6-10/h2-8,14H,9H2,1H3
• InChIKey: FMWQVNWZRAQOBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-benzyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 5-benzyl-1H-pyrrole-2-carboxylate
• Synonyms: methyl 5-benzyl-1H-pyrrole-2-carboxylate

Database IDs

• PubChem SID: 162215492
• PubChem CID: 15587506

CALCULATED PROPERTIES

• Acid pKa: 12.389307
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8324957
• LogD (pH = 7.4): 2.8324919
• Log P: 2.8324957
• Molar Refractivity: 62.4883 cm^3
• Polarizability: 23.816841 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true