ethyl (1S,6S)-3-oxo-2,4-diazabicyclo[4.2.0]oct-7-ene-4-carboxylate

C9H12N2O3 — CID 11063343

IUPACethyl (1S,6S)-3-oxo-2,4-diazabicyclo[4.2.0]oct-7-ene-4-carboxylate
SMILESCCOC(=O)N1C[C@@H]2C=C[C@@H]2NC1=O
InChIInChI=1S/C9H12N2O3/c1-2-14-9(13)11-5-6-3-4-7(6)10-8(11)12/h3-4,6-7H,2,5H2,1H3,(H,10,12)/t6-,7-/m0/s1
InChIKeyQJYKDBHBLPUAHP-BQBZGAKWSA-N
MW196.21 g/mol
LogP0.72
Rot. Bonds1

About ethyl (1S,6S)-3-oxo-2,4-diazabicyclo[4.2.0]oct-7-ene-4-carboxylate

ethyl (1S,6S)-3-oxo-2,4-diazabicyclo[4.2.0]oct-7-ene-4-carboxylate (PubChem CID 11063343) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is ethyl (1S,6S)-3-oxo-2,4-diazabicyclo[4.2.0]oct-7-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6S)-3-oxo-2,4-diazabicyclo[4.2.0]oct-7-ene-4-carboxylate
PubChem CID11063343
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Nameethyl (1S,6S)-3-oxo-2,4-diazabicyclo[4.2.0]oct-7-ene-4-carboxylate
SMILESCCOC(=O)N1C[C@@H]2C=C[C@@H]2NC1=O
InChIInChI=1S/C9H12N2O3/c1-2-14-9(13)11-5-6-3-4-7(6)10-8(11)12/h3-4,6-7H,2,5H2,1H3,(H,10,12)/t6-,7-/m0/s1
InChIKeyQJYKDBHBLPUAHP-BQBZGAKWSA-N
XLogP0.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (1S,6S)-3-oxo-2,4-diazabicyclo[4.2.0]oct-7-ene-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6S)-3-oxo-2,4-diazabicyclo[4.2.0]oct-7-ene-4-carboxylate?
The IUPAC name of ethyl (1S,6S)-3-oxo-2,4-diazabicyclo[4.2.0]oct-7-ene-4-carboxylate (CID 11063343) is ethyl (1S,6S)-3-oxo-2,4-diazabicyclo[4.2.0]oct-7-ene-4-carboxylate.
What is the SMILES notation for ethyl (1S,6S)-3-oxo-2,4-diazabicyclo[4.2.0]oct-7-ene-4-carboxylate?
The canonical SMILES for ethyl (1S,6S)-3-oxo-2,4-diazabicyclo[4.2.0]oct-7-ene-4-carboxylate is CCOC(=O)N1C[C@@H]2C=C[C@@H]2NC1=O.
What is the InChIKey of ethyl (1S,6S)-3-oxo-2,4-diazabicyclo[4.2.0]oct-7-ene-4-carboxylate?
The InChIKey is QJYKDBHBLPUAHP-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-2-14-9(13)11-5-6-3-4-7(6)10-8(11)12/h3-4,6-7H,2,5H2,1H3,(H,10,12)/t6-,7-/m0/s1.
What are the key properties of ethyl (1S,6S)-3-oxo-2,4-diazabicyclo[4.2.0]oct-7-ene-4-carboxylate?
ethyl (1S,6S)-3-oxo-2,4-diazabicyclo[4.2.0]oct-7-ene-4-carboxylate has a molecular weight of 196.21 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6S)-3-oxo-2,4-diazabicyclo[4.2.0]oct-7-ene-4-carboxylate is sourced from PubChem (CID 11063343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).