N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide

• ChemBase ID: 276511
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C(=O)(Nc1c(ccc(c1)C)OC)C1NCCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)C1CCCN1)C
• InChI: InChI=1S/C13H18N2O2/c1-9-5-6-12(17-2)11(8-9)15-13(16)10-4-3-7-14-10/h5-6,8,10,14H,3-4,7H2,1-2H3,(H,15,16)
• InChIKey: XFGPEILKBFQKNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide
• Synonyms: N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide

Database IDs

• MDL Number: MFCD09808212
• PubChem SID: 164332421
• PubChem CID: 18071773

CALCULATED PROPERTIES

• Acid pKa: 11.941153
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.470102
• LogD (pH = 7.4): -0.326337
• Log P: 1.6929107
• Molar Refractivity: 67.846 cm^3
• Polarizability: 25.811396 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 1.248

Product Information

• Purity: 95%