3-(pyrrolidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase ID: 11506
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: C1(C(=O)N2CCCC2)C2C=CC(C1C(=O)O)C2
• Canonical SMILES: OC(=O)C1C2C=CC(C1C(=O)N1CCCC1)C2
• InChI: InChI=1S/C13H17NO3/c15-12(14-5-1-2-6-14)10-8-3-4-9(7-8)11(10)13(16)17/h3-4,8-11H,1-2,5-7H2,(H,16,17)
• InChIKey: VDQJAWYQRNBTCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC Traditional name: 3-(pyrrolidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• Synonyms: 3-(Pyrrolidine-1-carbonyl)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

Database IDs

• CAS Number: 436811-25-5
• MDL Number: MFCD06799413
• PubChem SID: 160974813
• PubChem CID: 3148333

CALCULATED PROPERTIES

• Acid pKa: 4.4153156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.65455234
• LogD (pH = 7.4): -2.4132288
• Log P: 0.46292996
• Molar Refractivity: 63.053 cm^3
• Polarizability: 24.004444 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false