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

C18H22ClNO3 — CID 12758300

IUPAC2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]-1-phenylbutane-1,3-dione;hydrochloride
SMILESCC(=O)C(CC1C(=O)C2CCN1CC2)C(=O)c1ccccc1.Cl
InChIInChI=1S/C18H21NO3.ClH/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;1H
InChIKeyFJUDXHQZJHPVHS-UHFFFAOYSA-N
MW335.83 g/mol
LogP2.55
Rot. Bonds5

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

2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]-1-phenylbutane-1,3-dione;hydrochloride (PubChem CID 12758300) has the molecular formula C18H22ClNO3 and a molecular weight of 335.83 g/mol. Its IUPAC name is 2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]-1-phenylbutane-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]-1-phenylbutane-1,3-dione;hydrochloride
PubChem CID12758300
Molecular FormulaC18H22ClNO3
Molecular Weight335.83 g/mol
Exact Mass335.13
IUPAC Name2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]-1-phenylbutane-1,3-dione;hydrochloride
SMILESCC(=O)C(CC1C(=O)C2CCN1CC2)C(=O)c1ccccc1.Cl
InChIInChI=1S/C18H21NO3.ClH/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;1H
InChIKeyFJUDXHQZJHPVHS-UHFFFAOYSA-N
XLogP2.55
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]-1-phenylbutane-1,3-dione;hydrochloride with MolForge

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Related Compounds

2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]-1-phenylbutane-1,3-dione
CID 12758299
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;hydrochloride?
The IUPAC name of 2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]-1-phenylbutane-1,3-dione;hydrochloride (CID 12758300) is 2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]-1-phenylbutane-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]-1-phenylbutane-1,3-dione;hydrochloride?
The canonical SMILES for 2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]-1-phenylbutane-1,3-dione;hydrochloride is CC(=O)C(CC1C(=O)C2CCN1CC2)C(=O)c1ccccc1.Cl.
What is the InChIKey of 2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]-1-phenylbutane-1,3-dione;hydrochloride?
The InChIKey is FJUDXHQZJHPVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3.ClH/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;1H.
What are the key properties of 2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]-1-phenylbutane-1,3-dione;hydrochloride?
2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]-1-phenylbutane-1,3-dione;hydrochloride has a molecular weight of 335.83 g/mol, XLogP of 2.55, 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;hydrochloride is sourced from PubChem (CID 12758300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).