4,7,7-trimethyl-1-(2-methylpiperidine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 193150
• Molecular Formular: C16H25NO3
• Molecular Mass: 279.3746
• Monoisotopic Mass: 279.18344367
• SMILES: C12(C(=O)N3C(C)CCCC3)OC(=O)C(C1(C)C)(CC2)C
• Canonical SMILES: CC1CCCCN1C(=O)C12CCC(C2(C)C)(C(=O)O1)C
• InChI: InChI=1S/C16H25NO3/c1-11-7-5-6-10-17(11)12(18)16-9-8-15(4,13(19)20-16)14(16,2)3/h11H,5-10H2,1-4H3
• InChIKey: XJKPZBQMOYTSPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7,7-trimethyl-1-(2-methylpiperidine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: 4,7,7-trimethyl-1-(2-methylpiperidine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one

Database IDs

• PubChem SID: 164249060
• PubChem CID: 2920991

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6358097
• LogD (pH = 7.4): 2.6358097
• Log P: 2.6358097
• Molar Refractivity: 75.0937 cm^3
• Polarizability: 30.000202 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Rare Derivatives of Natural Compounds