propyl 3-{4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-amido}benzoate

• ChemBase ID: 192851
• Molecular Formular: C20H25NO5
• Molecular Mass: 359.4162
• Monoisotopic Mass: 359.17327291
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)Nc1cc(C(=O)OCCC)ccc1
• Canonical SMILES: CCCOC(=O)c1cccc(c1)NC(=O)C12CCC(C2(C)C)(C(=O)O1)C
• InChI: InChI=1S/C20H25NO5/c1-5-11-25-15(22)13-7-6-8-14(12-13)21-16(23)20-10-9-19(4,17(24)26-20)18(20,2)3/h6-8,12H,5,9-11H2,1-4H3,(H,21,23)
• InChIKey: PRSHJINVYMYZDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 3-{4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-amido}benzoate
• IUPAC Traditional name: propyl 3-{4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-amido}benzoate

Database IDs

• PubChem SID: 164248761
• PubChem CID: 2922167

CALCULATED PROPERTIES

• Acid pKa: 12.3889885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.045568
• LogD (pH = 7.4): 4.0455637
• Log P: 4.045568
• Molar Refractivity: 96.4925 cm^3
• Polarizability: 37.38213 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds