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

• ChemBase ID: 193214
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)N1CCCC1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)O1)C)N1CCCC1
• InChI: InChI=1S/C14H21NO3/c1-12(2)13(3)6-7-14(12,18-11(13)17)10(16)15-8-4-5-9-15/h4-9H2,1-3H3
• InChIKey: KHAQQYOKSWIJTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249124
• PubChem CID: 2941187

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7746658
• LogD (pH = 7.4): 1.7746658
• Log P: 1.7746658
• Molar Refractivity: 66.0739 cm^3
• Polarizability: 26.3296 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds