3-[(propan-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

• ChemBase ID: 57343
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: C1(C2CC(C1C(=O)O)CC2)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)C1C2CCC(C1C(=O)O)C2)C
• InChI: InChI=1S/C12H19NO3/c1-6(2)13-11(14)9-7-3-4-8(5-7)10(9)12(15)16/h6-10H,3-5H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: XWRKIOGRAKZBPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(propan-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
• IUPAC Traditional name: 3-(isopropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
• Synonyms: 3-[(Isopropylamino)carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid

Database IDs

• MDL Number: MFCD09834082
• PubChem SID: 162062106
• PubChem CID: 45790878

CALCULATED PROPERTIES

• Acid pKa: 4.5470448
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.028940447
• LogD (pH = 7.4): -1.8018054
• Log P: 0.9687611
• Molar Refractivity: 58.6661 cm^3
• Polarizability: 23.135937 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false