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

• ChemBase ID: 121136
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: n1(c(ccc1Cc1ccccc1)C(=O)OC)C
• Canonical SMILES: COC(=O)c1ccc(n1C)Cc1ccccc1
• InChI: InChI=1S/C14H15NO2/c1-15-12(8-9-13(15)14(16)17-2)10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
• InChIKey: FNQWFOMAGYGFGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215489
• PubChem CID: 60181605

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0561717
• LogD (pH = 7.4): 3.0561717
• Log P: 3.0561717
• Molar Refractivity: 67.385 cm^3
• Polarizability: 25.577885 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true