[(1S,5Z,9S,10R)-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate

C13H11NO3 — CID 5470109

IUPAC[(1S,5Z,9S,10R)-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate
SMILESCC(=O)O[C@H]1C#C/C=C\C#CC[C@@H]2C(=O)N[C@@H]12
InChIInChI=1S/C13H11NO3/c1-9(15)17-11-8-6-4-2-3-5-7-10-12(11)14-13(10)16/h2,4,10-12H,7H2,1H3,(H,14,16)/b4-2-/t10-,11-,12+/m0/s1
InChIKeyMCVBDEAAMOFQNB-NEQVBQRVSA-N
MW229.23 g/mol
LogP-0.00
Rot. Bonds1

About [(1S,5Z,9S,10R)-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate

[(1S,5Z,9S,10R)-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate (PubChem CID 5470109) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is [(1S,5Z,9S,10R)-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate.

Molecular Properties

Compound Name[(1S,5Z,9S,10R)-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate
PubChem CID5470109
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Name[(1S,5Z,9S,10R)-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate
SMILESCC(=O)O[C@H]1C#C/C=C\C#CC[C@@H]2C(=O)N[C@@H]12
InChIInChI=1S/C13H11NO3/c1-9(15)17-11-8-6-4-2-3-5-7-10-12(11)14-13(10)16/h2,4,10-12H,7H2,1H3,(H,14,16)/b4-2-/t10-,11-,12+/m0/s1
InChIKeyMCVBDEAAMOFQNB-NEQVBQRVSA-N
XLogP-0.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,5Z,9S,10R)-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate 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 [(1S,5Z,9S,10R)-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate?
The IUPAC name of [(1S,5Z,9S,10R)-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate (CID 5470109) is [(1S,5Z,9S,10R)-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate.
What is the SMILES notation for [(1S,5Z,9S,10R)-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate?
The canonical SMILES for [(1S,5Z,9S,10R)-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate is CC(=O)O[C@H]1C#C/C=C\C#CC[C@@H]2C(=O)N[C@@H]12.
What is the InChIKey of [(1S,5Z,9S,10R)-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate?
The InChIKey is MCVBDEAAMOFQNB-NEQVBQRVSA-N. The full InChI is InChI=1S/C13H11NO3/c1-9(15)17-11-8-6-4-2-3-5-7-10-12(11)14-13(10)16/h2,4,10-12H,7H2,1H3,(H,14,16)/b4-2-/t10-,11-,12+/m0/s1.
What are the key properties of [(1S,5Z,9S,10R)-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate?
[(1S,5Z,9S,10R)-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate has a molecular weight of 229.23 g/mol, XLogP of -0.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5Z,9S,10R)-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate is sourced from PubChem (CID 5470109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).