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

C18H21NO3 — CID 12758299

IUPAC2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]-1-phenylbutane-1,3-dione
SMILESCC(=O)C(CC1C(=O)C2CCN1CC2)C(=O)c1ccccc1
InChIInChI=1S/C18H21NO3/c1-12(20)15(17(21)13-5-3-2-4-6-13)11-16-18(22)14-7-9-19(16)10-8-14/h2-6,14-16H,7-11H2,1H3
InChIKeyJXUWUFCHFOFZLT-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.13
Rot. Bonds5

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

2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]-1-phenylbutane-1,3-dione (PubChem CID 12758299) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]-1-phenylbutane-1,3-dione.

Molecular Properties

Compound Name2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]-1-phenylbutane-1,3-dione
PubChem CID12758299
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]-1-phenylbutane-1,3-dione
SMILESCC(=O)C(CC1C(=O)C2CCN1CC2)C(=O)c1ccccc1
InChIInChI=1S/C18H21NO3/c1-12(20)15(17(21)13-5-3-2-4-6-13)11-16-18(22)14-7-9-19(16)10-8-14/h2-6,14-16H,7-11H2,1H3
InChIKeyJXUWUFCHFOFZLT-UHFFFAOYSA-N
XLogP2.13
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.13
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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Related Compounds

2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]-1-phenylbutane-1,3-dione;hydrochloride
CID 12758300
1-phenyl-2-[(Z)-2-phenylbut-2-enyl]butane-1,3-dione
CID 101458406
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
2-[(3-phenylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-one
CID 19967089
propan-2-yl (2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156824491
2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(2S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one
CID 66669639
2-(methylsulfanylmethyl)-1,3-diphenylpropane-1,3-dione
CID 12815430
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-phenylbutane-1,3-dione
CID 10063286
2-(cyclopenta-2,4-dien-1-ylmethyl)-1,3-diphenylpropane-1,3-dione
CID 15564916
sodium 2-benzoylbutanoate
CID 67926417
aluminum tris(2-benzoylbutanoate)
CID 157191981
2-(1-cyclopropylethyl)-1-phenylbutane-1,3-dione
CID 118908365

Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]-1-phenylbutane-1,3-dione?
The IUPAC name of 2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]-1-phenylbutane-1,3-dione (CID 12758299) is 2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]-1-phenylbutane-1,3-dione.
What is the SMILES notation for 2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]-1-phenylbutane-1,3-dione?
The canonical SMILES for 2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]-1-phenylbutane-1,3-dione is CC(=O)C(CC1C(=O)C2CCN1CC2)C(=O)c1ccccc1.
What is the InChIKey of 2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]-1-phenylbutane-1,3-dione?
The InChIKey is JXUWUFCHFOFZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-12(20)15(17(21)13-5-3-2-4-6-13)11-16-18(22)14-7-9-19(16)10-8-14/h2-6,14-16H,7-11H2,1H3.
What are the key properties of 2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]-1-phenylbutane-1,3-dione?
2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]-1-phenylbutane-1,3-dione has a molecular weight of 299.37 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]-1-phenylbutane-1,3-dione is sourced from PubChem (CID 12758299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).