3-(4-chlorophenyl)pyrrolidine; oxalic acid

• ChemBase ID: 76396
• Molecular Formular: C12H14ClNO4
• Molecular Mass: 271.69686
• Monoisotopic Mass: 271.06113561
• SMILES: O=C(O)C(=O)O.N1CC(c2ccc(cc2)Cl)CC1
• Canonical SMILES: OC(=O)C(=O)O.Clc1ccc(cc1)C1CNCC1
• InChI: InChI=1S/C10H12ClN.C2H2O4/c11-10-3-1-8(2-4-10)9-5-6-12-7-9;3-1(4)2(5)6/h1-4,9,12H,5-7H2;(H,3,4)(H,5,6)
• InChIKey: JDOFVNBUMRMYOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04117734
• PubChem SID: 162041301
• PubChem CID: 17749748

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.92358655
• LogD (pH = 7.4): -0.75186753
• Log P: 2.3157406
• Molar Refractivity: 51.6058 cm^3
• Polarizability: 20.2717 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true