(2S)-N-methylpyrrolidine-2-carboxamide; oxalic acid

• ChemBase ID: 119988
• Molecular Formular: C8H14N2O5
• Molecular Mass: 218.20716
• Monoisotopic Mass: 218.09027156
• SMILES: C(=O)(C(=O)O)O.C(=O)([C@H]1NCCC1)NC
• Canonical SMILES: OC(=O)C(=O)O.CNC(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C6H12N2O.C2H2O4/c1-7-6(9)5-3-2-4-8-5;3-1(4)2(5)6/h5,8H,2-4H2,1H3,(H,7,9);(H,3,4)(H,5,6)/t5-;/m0./s1
• InChIKey: ZZUOQZBPGDAKBZ-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-methylpyrrolidine-2-carboxamide; oxalic acid
• IUPAC Traditional name: (2S)-N-methylpyrrolidine-2-carboxamide; oxalic acid
• Synonyms: (S)-N-methylpyrrolidine-2-carboxamide oxalate

Database IDs

• PubChem SID: 162108108
• PubChem CID: 51051809

CALCULATED PROPERTIES

• Acid pKa: 15.962976
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.8866143
• LogD (pH = 7.4): -3.030221
• Log P: -0.68040794
• Molar Refractivity: 34.7832 cm^3
• Polarizability: 13.794192 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2