4-methoxy-3-(pyrrolidin-1-yl)benzoic acid

• ChemBase ID: 123577
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: c1(N2CCCC2)cc(C(=O)O)ccc1OC
• Canonical SMILES: COc1ccc(cc1N1CCCC1)C(=O)O
• InChI: InChI=1S/C12H15NO3/c1-16-11-5-4-9(12(14)15)8-10(11)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
• InChIKey: DQFDXNXHHPYAJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(pyrrolidin-1-yl)benzoic acid
• IUPAC Traditional name: 4-methoxy-3-(pyrrolidin-1-yl)benzoic acid
• Synonyms: 4-methoxy-3-(pyrrolidin-1-yl)benzoic acid

Database IDs

• PubChem SID: 162217930
• PubChem CID: 10513178

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 5.05324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3991386
• LogD (pH = 7.4): -0.3420183
• Log P: 1.9869988
• Molar Refractivity: 61.747 cm^3
• Polarizability: 22.965017 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3