3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase ID: 11541
• Molecular Formular: C16H17NO4
• Molecular Mass: 287.31048
• Monoisotopic Mass: 287.11575803
• SMILES: C(=O)(C1C2C=CC(C1C(=O)O)C2)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)C1C2C=CC(C1C(=O)O)C2
• InChI: InChI=1S/C16H17NO4/c1-21-12-5-3-2-4-11(12)17-15(18)13-9-6-7-10(8-9)14(13)16(19)20/h2-7,9-10,13-14H,8H2,1H3,(H,17,18)(H,19,20)
• InChIKey: ZOXKNVCXIKCYPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC Traditional name: 3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• Synonyms: 3-(2-Methoxy-phenylcarbamoyl)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

Database IDs

• CAS Number: 61894-11-9
• MDL Number: MFCD06799414
• PubChem SID: 160974848
• PubChem CID: 2803475

CALCULATED PROPERTIES

• Acid pKa: 4.078923
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.25948155
• LogD (pH = 7.4): -1.4187192
• Log P: 1.6933537
• Molar Refractivity: 78.6369 cm^3
• Polarizability: 29.458864 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false