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

C14H13NO3 — CID 177384180

IUPAC[(1R,5Z,10S)-11-methyl-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate
SMILESCC(=O)OC1C#C/C=C\C#CC[C@H]2C(=O)N(C)[C@H]12
InChIInChI=1S/C14H13NO3/c1-10(16)18-12-9-7-5-3-4-6-8-11-13(12)15(2)14(11)17/h3,5,11-13H,8H2,1-2H3/b5-3-/t11-,12?,13+/m1/s1
InChIKeyYZVVHBDAUQBPRW-ZSARRRSZSA-N
MW243.26 g/mol
LogP0.34
Rot. Bonds1

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

[(1R,5Z,10S)-11-methyl-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate (PubChem CID 177384180) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is [(1R,5Z,10S)-11-methyl-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate.

Molecular Properties

Compound Name[(1R,5Z,10S)-11-methyl-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate
PubChem CID177384180
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name[(1R,5Z,10S)-11-methyl-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate
SMILESCC(=O)OC1C#C/C=C\C#CC[C@H]2C(=O)N(C)[C@H]12
InChIInChI=1S/C14H13NO3/c1-10(16)18-12-9-7-5-3-4-6-8-11-13(12)15(2)14(11)17/h3,5,11-13H,8H2,1-2H3/b5-3-/t11-,12?,13+/m1/s1
InChIKeyYZVVHBDAUQBPRW-ZSARRRSZSA-N
XLogP0.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,5Z,10S)-11-methyl-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 [(1R,5Z,10S)-11-methyl-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate?
The IUPAC name of [(1R,5Z,10S)-11-methyl-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate (CID 177384180) is [(1R,5Z,10S)-11-methyl-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate.
What is the SMILES notation for [(1R,5Z,10S)-11-methyl-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate?
The canonical SMILES for [(1R,5Z,10S)-11-methyl-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate is CC(=O)OC1C#C/C=C\C#CC[C@H]2C(=O)N(C)[C@H]12.
What is the InChIKey of [(1R,5Z,10S)-11-methyl-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate?
The InChIKey is YZVVHBDAUQBPRW-ZSARRRSZSA-N. The full InChI is InChI=1S/C14H13NO3/c1-10(16)18-12-9-7-5-3-4-6-8-11-13(12)15(2)14(11)17/h3,5,11-13H,8H2,1-2H3/b5-3-/t11-,12?,13+/m1/s1.
What are the key properties of [(1R,5Z,10S)-11-methyl-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate?
[(1R,5Z,10S)-11-methyl-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate has a molecular weight of 243.26 g/mol, XLogP of 0.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5Z,10S)-11-methyl-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate is sourced from PubChem (CID 177384180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).