3-(4-methylphenyl)pyrrolidine; oxalic acid

• ChemBase ID: 76398
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: O=C(O)C(=O)O.N1CC(c2ccc(cc2)C)CC1
• Canonical SMILES: OC(=O)C(=O)O.Cc1ccc(cc1)C1CNCC1
• InChI: InChI=1S/C11H15N.C2H2O4/c1-9-2-4-10(5-3-9)11-6-7-12-8-11;3-1(4)2(5)6/h2-5,11-12H,6-8H2,1H3;(H,3,4)(H,5,6)
• InChIKey: KRSCPUWJERNHSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)pyrrolidine; oxalic acid
• IUPAC Traditional name: 3-(4-methylphenyl)pyrrolidine; oxalic acid
• Synonyms: 3-(4-methylphenyl)pyrrolidine oxalate

Database IDs

• MDL Number: MFCD04117736
• PubChem SID: 162041303
• PubChem CID: 17749750

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0145793
• LogD (pH = 7.4): -0.86269546
• Log P: 2.2251172
• Molar Refractivity: 51.8422 cm^3
• Polarizability: 20.229277 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true