N-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide; oxalic acid

• ChemBase ID: 11247
• Molecular Formular: C16H22N2O7
• Molecular Mass: 354.35508
• Monoisotopic Mass: 354.14270105
• SMILES: C1CC(NC1)C(=O)NCc1ccc(c(c1)OC)OC.O=C(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COc1cc(CNC(=O)C2CCCN2)ccc1OC
• InChI: InChI=1S/C14H20N2O3.C2H2O4/c1-18-12-6-5-10(8-13(12)19-2)9-16-14(17)11-4-3-7-15-11;3-1(4)2(5)6/h5-6,8,11,15H,3-4,7,9H2,1-2H3,(H,16,17);(H,3,4)(H,5,6)
• InChIKey: AFOUVXPHPKQRGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide; oxalic acid
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide; oxalic acid
• Synonyms: Pyrrolidine-2-carboxylic acid 3,4-dimethoxy-benzylamide oxalate

Database IDs

• MDL Number: MFCD03869193
• PubChem SID: 160974554
• PubChem CID: 16192600

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -2.477406
• LogD (pH = 7.4): -1.6202404
• Log P: 0.72872263
• Molar Refractivity: 72.3222 cm^3
• Polarizability: 28.422281 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.028518
• H Acceptors: 4

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false