2-(1-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one

C15H19NO — CID 20762194

IUPAC2-(1-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESCC(c1ccccc1)C1C(=O)C2CCN1CC2
InChIInChI=1S/C15H19NO/c1-11(12-5-3-2-4-6-12)14-15(17)13-7-9-16(14)10-8-13/h2-6,11,13-14H,7-10H2,1H3
InChIKeyCZBYAWVPKWXGOE-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.45
Rot. Bonds2

About 2-(1-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one

2-(1-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 20762194) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-(1-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-(1-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one
PubChem CID20762194
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name2-(1-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESCC(c1ccccc1)C1C(=O)C2CCN1CC2
InChIInChI=1S/C15H19NO/c1-11(12-5-3-2-4-6-12)14-15(17)13-7-9-16(14)10-8-13/h2-6,11,13-14H,7-10H2,1H3
InChIKeyCZBYAWVPKWXGOE-UHFFFAOYSA-N
XLogP2.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(R)-(4-chlorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-one
CID 129404690
2-benzhydryl-1-azabicyclo[2.2.1]heptan-3-one;molecular iodine
CID 162206182
methyl 4-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethyl]benzoate
CID 54348412
2-pentan-3-yl-1-azabicyclo[2.2.2]octan-3-one
CID 101012908
(3S,4R)-6-benzhydryl-5-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 54299273
(2R)-2-[(1S)-1-phenylethyl]cyclohexan-1-one
CID 134922507
2-(1-cyclopropylpiperidin-4-yl)-N-(1-phenylethyl)acetamide
CID 110754745
1-methyl-4-[(1S)-1-phenylethyl]imidazolidin-2-one
CID 24752970
(3R)-1-methyl-3-[(1S)-1-phenylethyl]pyrrolidine-2,5-dione
CID 98079235
4-(1-phenylethyl)cyclopentane-1,3-dione
CID 58697779
(2R,4R,6R)-2-benzhydryl-6-(2-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one
CID 54156123
4-(1-phenylethyl)-1-propan-2-ylimidazolidin-2-one
CID 176750424

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-(1-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one (CID 20762194) is 2-(1-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-(1-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-(1-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one is CC(c1ccccc1)C1C(=O)C2CCN1CC2.
What is the InChIKey of 2-(1-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is CZBYAWVPKWXGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-11(12-5-3-2-4-6-12)14-15(17)13-7-9-16(14)10-8-13/h2-6,11,13-14H,7-10H2,1H3.
What are the key properties of 2-(1-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one?
2-(1-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 229.32 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 20762194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).