5,5-dimethyl-2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclohexane-1,3-dione

C16H23NO3 — CID 23265354

IUPAC5,5-dimethyl-2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(CC2C(=O)C3CCN2CC3)C(=O)C1
InChIInChI=1S/C16H23NO3/c1-16(2)8-13(18)11(14(19)9-16)7-12-15(20)10-3-5-17(12)6-4-10/h10-12H,3-9H2,1-2H3
InChIKeyMTOBSLGTGYQEOD-UHFFFAOYSA-N
MW277.36 g/mol
LogP1.61
Rot. Bonds2

About 5,5-dimethyl-2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclohexane-1,3-dione

5,5-dimethyl-2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclohexane-1,3-dione (PubChem CID 23265354) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 5,5-dimethyl-2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclohexane-1,3-dione
PubChem CID23265354
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name5,5-dimethyl-2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(CC2C(=O)C3CCN2CC3)C(=O)C1
InChIInChI=1S/C16H23NO3/c1-16(2)8-13(18)11(14(19)9-16)7-12-15(20)10-3-5-17(12)6-4-10/h10-12H,3-9H2,1-2H3
InChIKeyMTOBSLGTGYQEOD-UHFFFAOYSA-N
XLogP1.61
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclohexane-1,3-dione?
The IUPAC name of 5,5-dimethyl-2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclohexane-1,3-dione (CID 23265354) is 5,5-dimethyl-2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclohexane-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclohexane-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclohexane-1,3-dione is CC1(C)CC(=O)C(CC2C(=O)C3CCN2CC3)C(=O)C1.
What is the InChIKey of 5,5-dimethyl-2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclohexane-1,3-dione?
The InChIKey is MTOBSLGTGYQEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2)8-13(18)11(14(19)9-16)7-12-15(20)10-3-5-17(12)6-4-10/h10-12H,3-9H2,1-2H3.
What are the key properties of 5,5-dimethyl-2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclohexane-1,3-dione?
5,5-dimethyl-2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclohexane-1,3-dione has a molecular weight of 277.36 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclohexane-1,3-dione is sourced from PubChem (CID 23265354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).