3-[(2-chlorophenyl)methyl]pyrrolidine; oxalic acid

• ChemBase ID: 76356
• Molecular Formular: C13H16ClNO4
• Molecular Mass: 285.72344
• Monoisotopic Mass: 285.07678568
• SMILES: O=C(O)C(=O)O.N1CC(Cc2ccccc2Cl)CC1
• Canonical SMILES: OC(=O)C(=O)O.Clc1ccccc1CC1CNCC1
• InChI: InChI=1S/C11H14ClN.C2H2O4/c12-11-4-2-1-3-10(11)7-9-5-6-13-8-9;3-1(4)2(5)6/h1-4,9,13H,5-8H2;(H,3,4)(H,5,6)
• InChIKey: DOBUHHQDOVDBFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chlorophenyl)methyl]pyrrolidine; oxalic acid
• IUPAC Traditional name: 3-[(2-chlorophenyl)methyl]pyrrolidine; oxalic acid
• Synonyms: 3-(2-chlorobenzyl)pyrrolidine oxalate

Database IDs

• MDL Number: MFCD04117743
• PubChem SID: 162041262
• PubChem CID: 2735373

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.4798365
• LogD (pH = 7.4): -0.35338566
• Log P: 2.7603092
• Molar Refractivity: 56.2068 cm^3
• Polarizability: 22.119764 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true