3-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}carbamoyl)propanoic acid

• ChemBase ID: 193100
• Molecular Formular: C14H23NO3
• Molecular Mass: 253.33732
• Monoisotopic Mass: 253.1677936
• SMILES: C12(C(C(CC1NC(=O)CCC(=O)O)CC2)(C)C)C
• Canonical SMILES: O=C(NC1CC2C(C1(C)CC2)(C)C)CCC(=O)O
• InChI: InChI=1S/C14H23NO3/c1-13(2)9-6-7-14(13,3)10(8-9)15-11(16)4-5-12(17)18/h9-10H,4-8H2,1-3H3,(H,15,16)(H,17,18)
• InChIKey: LORGYLUHSAMZCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}carbamoyl)propanoic acid
• IUPAC Traditional name: 3-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}carbamoyl)propanoic acid

Database IDs

• PubChem SID: 164249010
• PubChem CID: 3667546

CALCULATED PROPERTIES

• Acid pKa: 4.712979
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6743494
• LogD (pH = 7.4): -1.1033113
• Log P: 1.5262854
• Molar Refractivity: 67.3089 cm^3
• Polarizability: 26.801348 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds