5-(3-acetylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-6-one

C13H13NO3 — CID 84794241

IUPAC5-(3-acetylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-6-one
SMILESCC(=O)c1cccc(N2C(=O)C3CC2CO3)c1
InChIInChI=1S/C13H13NO3/c1-8(15)9-3-2-4-10(5-9)14-11-6-12(13(14)16)17-7-11/h2-5,11-12H,6-7H2,1H3
InChIKeyKRWZRKZQIHBIDA-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.39
Rot. Bonds2

About 5-(3-acetylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-6-one

5-(3-acetylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-6-one (PubChem CID 84794241) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 5-(3-acetylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-6-one.

Molecular Properties

Compound Name5-(3-acetylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-6-one
PubChem CID84794241
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name5-(3-acetylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-6-one
SMILESCC(=O)c1cccc(N2C(=O)C3CC2CO3)c1
InChIInChI=1S/C13H13NO3/c1-8(15)9-3-2-4-10(5-9)14-11-6-12(13(14)16)17-7-11/h2-5,11-12H,6-7H2,1H3
InChIKeyKRWZRKZQIHBIDA-UHFFFAOYSA-N
XLogP1.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2R,6R,7R)-4-(3-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124713521
4-(3-acetylphenyl)-5-(hydroxymethyl)morpholin-3-one
CID 117009582
1-[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone
CID 84785308
1-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone
CID 84793807
(1R,2S,6S,7R,8S,10S)-4-(3-acetylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98069349
(1S,2S,6R,7R,8R,10S)-4-(3-acetylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 2257991
(1R,2S,6S,7R,8S,9S)-4-(3-acetylphenyl)-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98173043
1-(3-acetylphenyl)pyrrolidine-2,5-dione;ethane
CID 145439444
5-(2-aminophenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-6-one
CID 84777810
3-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzoic acid
CID 84795288
1-(3-acetylphenyl)-3-hydroxy-4,4-dimethylpyrrolidin-2-one
CID 123221770
(1R,2R,6S,7R)-4-(3-acetylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 7303207

Frequently Asked Questions

What is the IUPAC name of 5-(3-acetylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-6-one?
The IUPAC name of 5-(3-acetylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-6-one (CID 84794241) is 5-(3-acetylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-6-one.
What is the SMILES notation for 5-(3-acetylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-6-one?
The canonical SMILES for 5-(3-acetylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-6-one is CC(=O)c1cccc(N2C(=O)C3CC2CO3)c1.
What is the InChIKey of 5-(3-acetylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-6-one?
The InChIKey is KRWZRKZQIHBIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8(15)9-3-2-4-10(5-9)14-11-6-12(13(14)16)17-7-11/h2-5,11-12H,6-7H2,1H3.
What are the key properties of 5-(3-acetylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-6-one?
5-(3-acetylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-6-one has a molecular weight of 231.25 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-acetylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-6-one is sourced from PubChem (CID 84794241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).