methyl (1R,4S,6R)-2-methyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate

C10H13NO3 — CID 101269122

IUPACmethyl (1R,4S,6R)-2-methyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C=C[C@H]1N(C)C2=O
InChIInChI=1S/C10H13NO3/c1-11-8-4-3-6(9(11)12)5-7(8)10(13)14-2/h3-4,6-8H,5H2,1-2H3/t6-,7-,8-/m1/s1
InChIKeyWBWNQMVETIVXMF-BWZBUEFSSA-N
MW195.22 g/mol
LogP0.19
Rot. Bonds1

About methyl (1R,4S,6R)-2-methyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate

methyl (1R,4S,6R)-2-methyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate (PubChem CID 101269122) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is methyl (1R,4S,6R)-2-methyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,6R)-2-methyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
PubChem CID101269122
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Namemethyl (1R,4S,6R)-2-methyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C=C[C@H]1N(C)C2=O
InChIInChI=1S/C10H13NO3/c1-11-8-4-3-6(9(11)12)5-7(8)10(13)14-2/h3-4,6-8H,5H2,1-2H3/t6-,7-,8-/m1/s1
InChIKeyWBWNQMVETIVXMF-BWZBUEFSSA-N
XLogP0.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,4S,6R)-2-methyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate with MolForge

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Related Compounds

methyl (1S,6R,7S,9S)-6-methyl-5-oxo-2-azatricyclo[5.2.2.02,6]undeca-3,10-diene-9-carboxylate
CID 56849872
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 (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate
CID 100989631
methyl (2S)-1,4-dimethyl-5-oxopyrrolidine-2-carboxylate
CID 163762607
methyl 4-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)butanoate
CID 64590688
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
cis-methyl (1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropane-1-carboxylate
CID 1239910
dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 3271327
cis-dimethyl (1R,2S)-4-methoxycyclopentane-1,2-dicarboxylate
CID 14489527

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,6R)-2-methyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The IUPAC name of methyl (1R,4S,6R)-2-methyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate (CID 101269122) is methyl (1R,4S,6R)-2-methyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate.
What is the SMILES notation for methyl (1R,4S,6R)-2-methyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The canonical SMILES for methyl (1R,4S,6R)-2-methyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate is COC(=O)[C@@H]1C[C@H]2C=C[C@H]1N(C)C2=O.
What is the InChIKey of methyl (1R,4S,6R)-2-methyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The InChIKey is WBWNQMVETIVXMF-BWZBUEFSSA-N. The full InChI is InChI=1S/C10H13NO3/c1-11-8-4-3-6(9(11)12)5-7(8)10(13)14-2/h3-4,6-8H,5H2,1-2H3/t6-,7-,8-/m1/s1.
What are the key properties of methyl (1R,4S,6R)-2-methyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate?
methyl (1R,4S,6R)-2-methyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate has a molecular weight of 195.22 g/mol, XLogP of 0.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,6R)-2-methyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate is sourced from PubChem (CID 101269122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).