methyl (1S,6R,7S,9S)-6-methyl-5-oxo-2-azatricyclo[5.2.2.02,6]undeca-3,10-diene-9-carboxylate

C13H15NO3 — CID 56849872

IUPACmethyl (1S,6R,7S,9S)-6-methyl-5-oxo-2-azatricyclo[5.2.2.02,6]undeca-3,10-diene-9-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C=C[C@@H]1N1C=CC(=O)[C@@]21C
InChIInChI=1S/C13H15NO3/c1-13-8-3-4-10(9(7-8)12(16)17-2)14(13)6-5-11(13)15/h3-6,8-10H,7H2,1-2H3/t8-,9+,10+,13-/m1/s1
InChIKeyYMHQGNXETPGNOM-KEPMVKOISA-N
MW233.27 g/mol
LogP0.89
Rot. Bonds1

About methyl (1S,6R,7S,9S)-6-methyl-5-oxo-2-azatricyclo[5.2.2.02,6]undeca-3,10-diene-9-carboxylate

methyl (1S,6R,7S,9S)-6-methyl-5-oxo-2-azatricyclo[5.2.2.02,6]undeca-3,10-diene-9-carboxylate (PubChem CID 56849872) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl (1S,6R,7S,9S)-6-methyl-5-oxo-2-azatricyclo[5.2.2.02,6]undeca-3,10-diene-9-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6R,7S,9S)-6-methyl-5-oxo-2-azatricyclo[5.2.2.02,6]undeca-3,10-diene-9-carboxylate
PubChem CID56849872
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl (1S,6R,7S,9S)-6-methyl-5-oxo-2-azatricyclo[5.2.2.02,6]undeca-3,10-diene-9-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C=C[C@@H]1N1C=CC(=O)[C@@]21C
InChIInChI=1S/C13H15NO3/c1-13-8-3-4-10(9(7-8)12(16)17-2)14(13)6-5-11(13)15/h3-6,8-10H,7H2,1-2H3/t8-,9+,10+,13-/m1/s1
InChIKeyYMHQGNXETPGNOM-KEPMVKOISA-N
XLogP0.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,6R,7S,9S)-6-methyl-5-oxo-2-azatricyclo[5.2.2.02,6]undeca-3,10-diene-9-carboxylate with MolForge

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Related Compounds

methyl (1R,4S,6R)-2-methyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
CID 101269122
methyl (1R,2S,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 101401915
methyl (1R,2R,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
CID 6427507
methyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate
CID 100989631
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
dimethyl (1R,4S,6R)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
CID 124630628
methyl (1R,4R,6S)-2-(4-trimethylsilylbut-3-ynyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
CID 45258748
dimethyl 6-methylcyclohex-4-ene-1,3-dicarboxylate
CID 58517083
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
methyl (1S,3R,4S,6S)-3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
CID 101386797
dimethyl 4-tert-butylcyclopentane-1,2-dicarboxylate
CID 545084

Frequently Asked Questions

What is the IUPAC name of methyl (1S,6R,7S,9S)-6-methyl-5-oxo-2-azatricyclo[5.2.2.02,6]undeca-3,10-diene-9-carboxylate?
The IUPAC name of methyl (1S,6R,7S,9S)-6-methyl-5-oxo-2-azatricyclo[5.2.2.02,6]undeca-3,10-diene-9-carboxylate (CID 56849872) is methyl (1S,6R,7S,9S)-6-methyl-5-oxo-2-azatricyclo[5.2.2.02,6]undeca-3,10-diene-9-carboxylate.
What is the SMILES notation for methyl (1S,6R,7S,9S)-6-methyl-5-oxo-2-azatricyclo[5.2.2.02,6]undeca-3,10-diene-9-carboxylate?
The canonical SMILES for methyl (1S,6R,7S,9S)-6-methyl-5-oxo-2-azatricyclo[5.2.2.02,6]undeca-3,10-diene-9-carboxylate is COC(=O)[C@H]1C[C@H]2C=C[C@@H]1N1C=CC(=O)[C@@]21C.
What is the InChIKey of methyl (1S,6R,7S,9S)-6-methyl-5-oxo-2-azatricyclo[5.2.2.02,6]undeca-3,10-diene-9-carboxylate?
The InChIKey is YMHQGNXETPGNOM-KEPMVKOISA-N. The full InChI is InChI=1S/C13H15NO3/c1-13-8-3-4-10(9(7-8)12(16)17-2)14(13)6-5-11(13)15/h3-6,8-10H,7H2,1-2H3/t8-,9+,10+,13-/m1/s1.
What are the key properties of methyl (1S,6R,7S,9S)-6-methyl-5-oxo-2-azatricyclo[5.2.2.02,6]undeca-3,10-diene-9-carboxylate?
methyl (1S,6R,7S,9S)-6-methyl-5-oxo-2-azatricyclo[5.2.2.02,6]undeca-3,10-diene-9-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6R,7S,9S)-6-methyl-5-oxo-2-azatricyclo[5.2.2.02,6]undeca-3,10-diene-9-carboxylate is sourced from PubChem (CID 56849872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).