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

• ChemBase ID: 195662
• Molecular Formular: C15H25NO3
• Molecular Mass: 267.3639
• Monoisotopic Mass: 267.18344367
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)C12CCC(C2(C)C)(C(=O)C1)C
• InChI: InChI=1S/C15H25NO3/c1-13(2)14(3)6-7-15(13,10-11(14)17)12(18)16-8-5-9-19-4/h5-10H2,1-4H3,(H,16,18)
• InChIKey: FCTAZZZFELIZOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251572
• PubChem CID: 2950562

CALCULATED PROPERTIES

• Acid pKa: 15.815632
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4744375
• LogD (pH = 7.4): 1.474443
• Log P: 1.474443
• Molar Refractivity: 73.3121 cm^3
• Polarizability: 28.884956 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds