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

• ChemBase ID: 11206
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: C12C(C(C(C=C1)C2)C(=O)O)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)C1C2C=CC(C1C(=O)O)C2
• InChI: InChI=1S/C11H15NO4/c13-4-3-12-10(14)8-6-1-2-7(5-6)9(8)11(15)16/h1-2,6-9,13H,3-5H2,(H,12,14)(H,15,16)
• InChIKey: HIPBOCNLZIVYDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06799410
• PubChem SID: 160974513
• PubChem CID: 3133168

CALCULATED PROPERTIES

• Acid pKa: 4.2632113
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1157067
• LogD (pH = 7.4): -3.846118
• Log P: -0.8566456
• Molar Refractivity: 56.9076 cm^3
• Polarizability: 21.729435 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false