3-[(prop-2-en-1-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

• ChemBase ID: 57340
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: C1(C2CC(C1C(=O)O)CC2)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)C1C2CCC(C1C(=O)O)C2
• InChI: InChI=1S/C12H17NO3/c1-2-5-13-11(14)9-7-3-4-8(6-7)10(9)12(15)16/h2,7-10H,1,3-6H2,(H,13,14)(H,15,16)
• InChIKey: HAMXQRSEDGZKRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(prop-2-en-1-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
• IUPAC Traditional name: 3-[(prop-2-en-1-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
• Synonyms: 3-[(Allylamino)carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid

Database IDs

• CAS Number: 1005154-25-5
• MDL Number: MFCD09834081
• PubChem SID: 162062103
• PubChem CID: 6468954

CALCULATED PROPERTIES

• Acid pKa: 4.497504
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.115754575
• LogD (pH = 7.4): -1.8843783
• Log P: 0.92662793
• Molar Refractivity: 58.6614 cm^3
• Polarizability: 22.88832 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