3,3-dimethyl-1-(morpholine-4-carbonyl)bicyclo[2.2.1]heptan-2-one

• ChemBase ID: 192941
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: C12(C(=O)C(C(C1)CC2)(C)C)C(=O)N1CCOCC1
• Canonical SMILES: O=C(C12CCC(C1)C(C2=O)(C)C)N1CCOCC1
• InChI: InChI=1S/C14H21NO3/c1-13(2)10-3-4-14(9-10,11(13)16)12(17)15-5-7-18-8-6-15/h10H,3-9H2,1-2H3
• InChIKey: FHFSQSQMZAGBOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-(morpholine-4-carbonyl)bicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: 3,3-dimethyl-1-(morpholine-4-carbonyl)bicyclo[2.2.1]heptan-2-one

Database IDs

• PubChem SID: 164248851
• PubChem CID: 2920342

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6785216
• LogD (pH = 7.4): 1.6785216
• Log P: 1.6785216
• Molar Refractivity: 66.9511 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