3-(4-methoxyphenyl)pyrrolidine; oxalic acid

• ChemBase ID: 76397
• Molecular Formular: C13H17NO5
• Molecular Mass: 267.27778
• Monoisotopic Mass: 267.11067265
• SMILES: O=C(C(=O)O)O.N1CC(c2ccc(cc2)OC)CC1
• Canonical SMILES: OC(=O)C(=O)O.COc1ccc(cc1)C1CNCC1
• InChI: InChI=1S/C11H15NO.C2H2O4/c1-13-11-4-2-9(3-5-11)10-6-7-12-8-10;3-1(4)2(5)6/h2-5,10,12H,6-8H2,1H3;(H,3,4)(H,5,6)
• InChIKey: ASQXSBPARXFOEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04117733
• PubChem SID: 162041302
• PubChem CID: 17749747

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6854928
• LogD (pH = 7.4): -1.5238734
• Log P: 1.5540246
• Molar Refractivity: 53.2642 cm^3
• Polarizability: 20.942574 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true