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

• ChemBase ID: 11205
• Molecular Formular: C13H19NO3
• Molecular Mass: 237.29486
• Monoisotopic Mass: 237.13649347
• SMILES: C12C(C(C(C=C1)C2)C(=O)O)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)C1C2C=CC(C1C(=O)O)C2)C
• InChI: InChI=1S/C13H19NO3/c1-7(2)6-14-12(15)10-8-3-4-9(5-8)11(10)13(16)17/h3-4,7-11H,5-6H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: MQZLINDXEIXGOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00249424
• PubChem SID: 160974512
• PubChem CID: 652879

CALCULATED PROPERTIES

• Acid pKa: 4.554285
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.08654092
• LogD (pH = 7.4): -1.6868335
• Log P: 1.0777596
• Molar Refractivity: 64.3595 cm^3
• Polarizability: 24.720997 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false