1-[(1S,2S,5R)-3-acetyl-3-azabicyclo[3.2.0]hept-6-en-2-yl]ethanone

C10H13NO2 — CID 143100399

IUPAC1-[(1S,2S,5R)-3-acetyl-3-azabicyclo[3.2.0]hept-6-en-2-yl]ethanone
SMILESCC(=O)[C@@H]1[C@H]2C=C[C@H]2CN1C(C)=O
InChIInChI=1S/C10H13NO2/c1-6(12)10-9-4-3-8(9)5-11(10)7(2)13/h3-4,8-10H,5H2,1-2H3/t8-,9-,10+/m0/s1
InChIKeyQPJWYDDBIQDFPC-LPEHRKFASA-N
MW179.22 g/mol
LogP0.61
Rot. Bonds1

About 1-[(1S,2S,5R)-3-acetyl-3-azabicyclo[3.2.0]hept-6-en-2-yl]ethanone

1-[(1S,2S,5R)-3-acetyl-3-azabicyclo[3.2.0]hept-6-en-2-yl]ethanone (PubChem CID 143100399) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 1-[(1S,2S,5R)-3-acetyl-3-azabicyclo[3.2.0]hept-6-en-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,5R)-3-acetyl-3-azabicyclo[3.2.0]hept-6-en-2-yl]ethanone
PubChem CID143100399
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name1-[(1S,2S,5R)-3-acetyl-3-azabicyclo[3.2.0]hept-6-en-2-yl]ethanone
SMILESCC(=O)[C@@H]1[C@H]2C=C[C@H]2CN1C(C)=O
InChIInChI=1S/C10H13NO2/c1-6(12)10-9-4-3-8(9)5-11(10)7(2)13/h3-4,8-10H,5H2,1-2H3/t8-,9-,10+/m0/s1
InChIKeyQPJWYDDBIQDFPC-LPEHRKFASA-N
XLogP0.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(1S,2S,5R)-3-acetyl-3-azabicyclo[3.2.0]hept-6-en-2-yl]ethanone with MolForge

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Related Compounds

(1S,5R)-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-ene-7,8-dione
CID 11052225
1-[2-[(E)-pent-3-enoyl]pyrrolidin-1-yl]propane-1,2-dione
CID 20647194
1-[2-(2,2-dimethylpropanoyl)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3-yl]-2,2-dimethylpropan-1-one
CID 57581922
(2S)-1-[(2S,4S)-2-acetyl-4-methylpyrrolidin-1-yl]-2-methylpent-4-en-1-one
CID 58215025
1-[(3S)-2-acetyl-2-azaspiro[4.4]non-7-en-3-yl]ethanone
CID 67561746
1-(2-Acetyl-4-methylpyrrolidin-1-yl)-2-methylpent-4-en-1-one
CID 67960914
1-(2-Acetyl-2-azaspiro[4.4]non-7-en-3-yl)ethanone
CID 77314104
1-(5-Acetylcyclohex-2-en-1-yl)pyrrolidin-2-one
CID 87895287
1-(2-Acetylpyrrolidin-1-yl)-2-cyclohexa-1,3-dien-1-ylpropan-1-one
CID 91051694
1-[(2S)-1-acetyl-3-prop-2-enylpyrrolidin-2-yl]ethanone
CID 117744542
1-[(2S,3S)-1-acetyl-3-prop-2-enylpyrrolidin-2-yl]ethanone
CID 117744590
1-[(2S,3R)-1-acetyl-3-ethenylpyrrolidin-2-yl]ethanone
CID 143064141

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,5R)-3-acetyl-3-azabicyclo[3.2.0]hept-6-en-2-yl]ethanone?
The IUPAC name of 1-[(1S,2S,5R)-3-acetyl-3-azabicyclo[3.2.0]hept-6-en-2-yl]ethanone (CID 143100399) is 1-[(1S,2S,5R)-3-acetyl-3-azabicyclo[3.2.0]hept-6-en-2-yl]ethanone.
What is the SMILES notation for 1-[(1S,2S,5R)-3-acetyl-3-azabicyclo[3.2.0]hept-6-en-2-yl]ethanone?
The canonical SMILES for 1-[(1S,2S,5R)-3-acetyl-3-azabicyclo[3.2.0]hept-6-en-2-yl]ethanone is CC(=O)[C@@H]1[C@H]2C=C[C@H]2CN1C(C)=O.
What is the InChIKey of 1-[(1S,2S,5R)-3-acetyl-3-azabicyclo[3.2.0]hept-6-en-2-yl]ethanone?
The InChIKey is QPJWYDDBIQDFPC-LPEHRKFASA-N. The full InChI is InChI=1S/C10H13NO2/c1-6(12)10-9-4-3-8(9)5-11(10)7(2)13/h3-4,8-10H,5H2,1-2H3/t8-,9-,10+/m0/s1.
What are the key properties of 1-[(1S,2S,5R)-3-acetyl-3-azabicyclo[3.2.0]hept-6-en-2-yl]ethanone?
1-[(1S,2S,5R)-3-acetyl-3-azabicyclo[3.2.0]hept-6-en-2-yl]ethanone has a molecular weight of 179.22 g/mol, XLogP of 0.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,5R)-3-acetyl-3-azabicyclo[3.2.0]hept-6-en-2-yl]ethanone is sourced from PubChem (CID 143100399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).