4,7,7-trimethyl-3-oxo-N-(1-phenylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide

• ChemBase ID: 193526
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)NC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)NC(=O)C12CCC(C2(C)C)(C(=O)O1)C
• InChI: InChI=1S/C18H23NO3/c1-12(13-8-6-5-7-9-13)19-14(20)18-11-10-17(4,15(21)22-18)16(18,2)3/h5-9,12H,10-11H2,1-4H3,(H,19,20)
• InChIKey: XHDCLAIZWOHGHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7,7-trimethyl-3-oxo-N-(1-phenylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• IUPAC Traditional name: 4,7,7-trimethyl-3-oxo-N-(1-phenylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide

Database IDs

• PubChem SID: 164249436
• PubChem CID: 3764795

CALCULATED PROPERTIES

• Acid pKa: 13.6220255
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2862406
• LogD (pH = 7.4): 3.2862403
• Log P: 3.2862406
• Molar Refractivity: 82.6676 cm^3
• Polarizability: 32.940193 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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