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

• ChemBase ID: 195449
• Molecular Formular: C14H23NO4
• Molecular Mass: 269.33672
• Monoisotopic Mass: 269.16270822
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)C12CCC(C2(C)C)(C(=O)O1)C
• InChI: InChI=1S/C14H23NO4/c1-12(2)13(3)6-7-14(12,19-11(13)17)10(16)15-8-5-9-18-4/h5-9H2,1-4H3,(H,15,16)
• InChIKey: KZSRJKKWEMBYRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251359
• PubChem CID: 3159349

CALCULATED PROPERTIES

• Acid pKa: 15.156804
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1581765
• LogD (pH = 7.4): 1.1581765
• Log P: 1.1581765
• Molar Refractivity: 69.5451 cm^3
• Polarizability: 27.77146 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds