2-{[(4-methoxyphenyl)carbamoyl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase ID: 225891
• Molecular Formular: C17H19NO4
• Molecular Mass: 301.33706
• Monoisotopic Mass: 301.13140809
• SMILES: C1(C2C=CC(C1)C2)(C(=O)O)CC(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)CC1(CC2CC1C=C2)C(=O)O
• InChI: InChI=1S/C17H19NO4/c1-22-14-6-4-13(5-7-14)18-15(19)10-17(16(20)21)9-11-2-3-12(17)8-11/h2-7,11-12H,8-10H2,1H3,(H,18,19)(H,20,21)
• InChIKey: JFWMNGFSKUTFFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-methoxyphenyl)carbamoyl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC Traditional name: 2-{[(4-methoxyphenyl)carbamoyl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

Database IDs

• PubChem SID: 164281801
• PubChem CID: 71691902

CALCULATED PROPERTIES

• Acid pKa: 3.9615762
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.60454524
• LogD (pH = 7.4): -1.0297422
• Log P: 2.1509502
• Molar Refractivity: 83.1644 cm^3
• Polarizability: 31.29162 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds