N-(2-methoxyphenyl)pyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 123782
• Molecular Formular: C12H17ClN2O2
• Molecular Mass: 256.72858
• Monoisotopic Mass: 256.09785547
• SMILES: C(=O)(Nc1c(OC)cccc1)C1NCCC1.Cl
• Canonical SMILES: COc1ccccc1NC(=O)C1CCCN1.Cl
• InChI: InChI=1S/C12H16N2O2.ClH/c1-16-11-7-3-2-5-9(11)14-12(15)10-6-4-8-13-10;/h2-3,5,7,10,13H,4,6,8H2,1H3,(H,14,15);1H
• InChIKey: IXTAUGMHDJBADH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyphenyl)pyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: N-(2-methoxyphenyl)pyrrolidine-2-carboxamide hydrochloride
• Synonyms: N-(2-methoxyphenyl)pyrrolidine-2-carboxamide hydrochloride

Database IDs

• PubChem SID: 162218135
• PubChem CID: 47018094

CALCULATED PROPERTIES

• Acid pKa: 11.939756
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9831135
• LogD (pH = 7.4): -0.83746874
• Log P: 1.1794893
• Molar Refractivity: 62.8048 cm^3
• Polarizability: 24.04812 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl