[(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate

C8H9NO3 — CID 10397167

IUPAC[(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate
SMILESCC(=O)OCN1C(=O)[C@@H]2C=C[C@@H]21
InChIInChI=1S/C8H9NO3/c1-5(10)12-4-9-7-3-2-6(7)8(9)11/h2-3,6-7H,4H2,1H3/t6-,7+/m1/s1
InChIKeyGXSJRBRMMIXTEY-RQJHMYQMSA-N
MW167.16 g/mol
LogP-0.10
Rot. Bonds2

About [(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate

[(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate (PubChem CID 10397167) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is [(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate
PubChem CID10397167
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name[(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate
SMILESCC(=O)OCN1C(=O)[C@@H]2C=C[C@@H]21
InChIInChI=1S/C8H9NO3/c1-5(10)12-4-9-7-3-2-6(7)8(9)11/h2-3,6-7H,4H2,1H3/t6-,7+/m1/s1
InChIKeyGXSJRBRMMIXTEY-RQJHMYQMSA-N
XLogP-0.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Isopropyl-5-azabicyclo(2.2.0)hex-2-ene-6-one
CID 542874
tert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
CID 10512045
methyl (1S,4S)-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
CID 11367034
2-Ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 12013022
2-(2-Methylpropyl)-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 12013025
2-Butyl-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 12955719
Ethyl 2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
CID 15349419
Tert-butyl 3-oxo-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
CID 85166909
tert-butyl (1R,4S)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
CID 130985591
methyl (3S,4S)-1-tert-butyl-2-oxo-4-[(E)-prop-1-enyl]azetidine-3-carboxylate
CID 134988208
5-Methyl-6-keto-bicyclo(2.2.0)-5-aza-hex-2-ene
CID 542901
[(1S,4S)-5-methoxy-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate
CID 10420230

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate?
The IUPAC name of [(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate (CID 10397167) is [(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate.
What is the SMILES notation for [(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate?
The canonical SMILES for [(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate is CC(=O)OCN1C(=O)[C@@H]2C=C[C@@H]21.
What is the InChIKey of [(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate?
The InChIKey is GXSJRBRMMIXTEY-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H9NO3/c1-5(10)12-4-9-7-3-2-6(7)8(9)11/h2-3,6-7H,4H2,1H3/t6-,7+/m1/s1.
What are the key properties of [(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate?
[(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate has a molecular weight of 167.16 g/mol, XLogP of -0.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate is sourced from PubChem (CID 10397167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).