3-[(4-methoxyphenyl)methyl]pyrrolidine; oxalic acid

• ChemBase ID: 76355
• Molecular Formular: C14H19NO5
• Molecular Mass: 281.30436
• Monoisotopic Mass: 281.12632271
• SMILES: O=C(C(=O)O)O.N1CC(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: OC(=O)C(=O)O.COc1ccc(cc1)CC1CNCC1
• InChI: InChI=1S/C12H17NO.C2H2O4/c1-14-12-4-2-10(3-5-12)8-11-6-7-13-9-11;3-1(4)2(5)6/h2-5,11,13H,6-9H2,1H3;(H,3,4)(H,5,6)
• InChIKey: AXDUIVRPTUUMCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxyphenyl)methyl]pyrrolidine; oxalic acid
• IUPAC Traditional name: 3-[(4-methoxyphenyl)methyl]pyrrolidine; oxalic acid
• Synonyms: 3-(4-Methoxybenzyl)pyrrolidine oxalate

Database IDs

• MDL Number: MFCD04117739
• PubChem SID: 162041261
• PubChem CID: 17998817

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2418336
• LogD (pH = 7.4): -1.1321123
• Log P: 1.9985932
• Molar Refractivity: 57.8652 cm^3
• Polarizability: 22.789955 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true