dimethyl (1R,4S)-1,2-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate

C13H15NO5 — CID 101269112

IUPACdimethyl (1R,4S)-1,2-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(C)C=C[C@@H]1C(=O)N2C
InChIInChI=1S/C13H15NO5/c1-13-6-5-7(10(15)14(13)2)8(11(16)18-3)9(13)12(17)19-4/h5-7H,1-4H3/t7-,13+/m0/s1
InChIKeyLYBDJMPULZXANP-WPPNPWJKSA-N
MW265.26 g/mol
LogP0.05
Rot. Bonds2

About dimethyl (1R,4S)-1,2-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate

dimethyl (1R,4S)-1,2-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate (PubChem CID 101269112) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is dimethyl (1R,4S)-1,2-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,4S)-1,2-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate
PubChem CID101269112
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Namedimethyl (1R,4S)-1,2-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(C)C=C[C@@H]1C(=O)N2C
InChIInChI=1S/C13H15NO5/c1-13-6-5-7(10(15)14(13)2)8(11(16)18-3)9(13)12(17)19-4/h5-7H,1-4H3/t7-,13+/m0/s1
InChIKeyLYBDJMPULZXANP-WPPNPWJKSA-N
XLogP0.05
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (1R,4S)-1,2-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2-(dimethylamino)-1,8-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate
CID 134846489
dimethyl (1S,4R)-1-methyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 10785813
methyl 3-bromo-1,4,7-trimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 71215345
dimethyl (1S,4R)-8,8-dimethoxy-1-methyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 11681124
dimethyl (1S,6S)-6-hydroxy-1,3-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate
CID 44515190
dimethyl (1R,4R)-1-[(1R,4S)-2,3-bis(methoxycarbonyl)-1-bicyclo[2.2.1]hepta-2,5-dienyl]bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 98556602
dimethyl tetracyclo[4.2.2.22,5.01,6]dodeca-3,7,9,11-tetraene-3,4-dicarboxylate
CID 596148
dimethyl 5-hydroxy-4-oxobicyclo[3.2.2]nona-2,6,8-triene-6,7-dicarboxylate
CID 134859462
dimethyl 4,4-dimethyl-5-oxo-1H-pyrrole-2,3-dicarboxylate
CID 163215163
tetramethyl (1S,2R,3S,4R,7S,8S,9R,10R)-1,4-dimethyl-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate
CID 71658181
dimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate
CID 15577366
tetramethyl 9a-methylquinolizine-1,2,3,4-tetracarboxylate
CID 11841593

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,4S)-1,2-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate?
The IUPAC name of dimethyl (1R,4S)-1,2-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate (CID 101269112) is dimethyl (1R,4S)-1,2-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate.
What is the SMILES notation for dimethyl (1R,4S)-1,2-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate?
The canonical SMILES for dimethyl (1R,4S)-1,2-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@]2(C)C=C[C@@H]1C(=O)N2C.
What is the InChIKey of dimethyl (1R,4S)-1,2-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate?
The InChIKey is LYBDJMPULZXANP-WPPNPWJKSA-N. The full InChI is InChI=1S/C13H15NO5/c1-13-6-5-7(10(15)14(13)2)8(11(16)18-3)9(13)12(17)19-4/h5-7H,1-4H3/t7-,13+/m0/s1.
What are the key properties of dimethyl (1R,4S)-1,2-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate?
dimethyl (1R,4S)-1,2-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate has a molecular weight of 265.26 g/mol, XLogP of 0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,4S)-1,2-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate is sourced from PubChem (CID 101269112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).