dimethyl (1R,4S,6R)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate

C11H15NO4 — CID 124630628

IUPACdimethyl (1R,4S,6R)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C=C[C@H]1N(C(=O)OC)C2
InChIInChI=1S/C11H15NO4/c1-15-10(13)8-5-7-3-4-9(8)12(6-7)11(14)16-2/h3-4,7-9H,5-6H2,1-2H3/t7-,8-,9-/m1/s1
InChIKeyVCNNKUIDIGDQQM-IWSPIJDZSA-N
MW225.24 g/mol
LogP0.80
Rot. Bonds1

About dimethyl (1R,4S,6R)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate

dimethyl (1R,4S,6R)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate (PubChem CID 124630628) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is dimethyl (1R,4S,6R)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,4S,6R)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
PubChem CID124630628
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Namedimethyl (1R,4S,6R)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C=C[C@H]1N(C(=O)OC)C2
InChIInChI=1S/C11H15NO4/c1-15-10(13)8-5-7-3-4-9(8)12(6-7)11(14)16-2/h3-4,7-9H,5-6H2,1-2H3/t7-,8-,9-/m1/s1
InChIKeyVCNNKUIDIGDQQM-IWSPIJDZSA-N
XLogP0.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-propanoyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 140667435
methyl (1R,4R,6S)-2-(4-trimethylsilylbut-3-ynyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
CID 45258748
methyl (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964695
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl (1R,4S,6R)-2-methyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
CID 101269122
ethyl (1S,4S,7S)-7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 177435387
dimethyl (1R,4S,7R)-7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2,6-dicarboxylate
CID 11254153
methyl 2-carbonochloridoylcyclobutane-1-carboxylate
CID 12809237
dimethyl (2S,5S)-2,5-dimethylpiperazine-1,4-dicarboxylate
CID 756933
dimethyl 3-hydroxypiperidine-1,4-dicarboxylate
CID 122573790
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,4S,6R)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate?
The IUPAC name of dimethyl (1R,4S,6R)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate (CID 124630628) is dimethyl (1R,4S,6R)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate.
What is the SMILES notation for dimethyl (1R,4S,6R)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate?
The canonical SMILES for dimethyl (1R,4S,6R)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate is COC(=O)[C@@H]1C[C@H]2C=C[C@H]1N(C(=O)OC)C2.
What is the InChIKey of dimethyl (1R,4S,6R)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate?
The InChIKey is VCNNKUIDIGDQQM-IWSPIJDZSA-N. The full InChI is InChI=1S/C11H15NO4/c1-15-10(13)8-5-7-3-4-9(8)12(6-7)11(14)16-2/h3-4,7-9H,5-6H2,1-2H3/t7-,8-,9-/m1/s1.
What are the key properties of dimethyl (1R,4S,6R)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate?
dimethyl (1R,4S,6R)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate has a molecular weight of 225.24 g/mol, XLogP of 0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,4S,6R)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate is sourced from PubChem (CID 124630628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).