(2R,3R)-3-(cyclopropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase ID: 307813
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C(=O)([C@@H]1C2C=CC([C@H]1C(=O)O)C2)NC1CC1
• Canonical SMILES: O=C([C@@H]1C2C=CC([C@H]1C(=O)O)C2)NC1CC1
• InChI: InChI=1S/C12H15NO3/c14-11(13-8-3-4-8)9-6-1-2-7(5-6)10(9)12(15)16/h1-2,6-10H,3-5H2,(H,13,14)(H,15,16)/t6?,7?,9-,10-/m1/s1
• InChIKey: OGHNPVDTJDFRAC-DEWLHEKISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-(cyclopropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC Traditional name: (2R,3R)-3-(cyclopropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• Synonyms: rac-(2R,3R)-3-[(cyclopropylamino)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

Database IDs

• CAS Number: 1212468-52-4
• MDL Number: MFCD08691679

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.88345957
• LogD (pH = 7.4): -2.6307037
• Log P: 0.29902098
• Molar Refractivity: 57.8265 cm^3
• Polarizability: 22.173958 Å^3
• Polar Surface Area: 66.4 Å^2