dimethyl 1-[(2R)-4-diazo-3-oxobutan-2-yl]triazole-4,5-dicarboxylate

C10H11N5O5 — CID 135869327

IUPACdimethyl 1-[(2R)-4-diazo-3-oxobutan-2-yl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn([C@H](C)C(=O)C=[N+]=[N-])c1C(=O)OC
InChIInChI=1S/C10H11N5O5/c1-5(6(16)4-12-11)15-8(10(18)20-3)7(13-14-15)9(17)19-2/h4-5H,1-3H3/t5-/m1/s1
InChIKeyGPDPKPPOWMIHQE-RXMQYKEDSA-N
MW281.23 g/mol
LogP-0.72
Rot. Bonds5

About dimethyl 1-[(2R)-4-diazo-3-oxobutan-2-yl]triazole-4,5-dicarboxylate

dimethyl 1-[(2R)-4-diazo-3-oxobutan-2-yl]triazole-4,5-dicarboxylate (PubChem CID 135869327) has the molecular formula C10H11N5O5 and a molecular weight of 281.23 g/mol. Its IUPAC name is dimethyl 1-[(2R)-4-diazo-3-oxobutan-2-yl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[(2R)-4-diazo-3-oxobutan-2-yl]triazole-4,5-dicarboxylate
PubChem CID135869327
Molecular FormulaC10H11N5O5
Molecular Weight281.23 g/mol
Exact Mass281.08
IUPAC Namedimethyl 1-[(2R)-4-diazo-3-oxobutan-2-yl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn([C@H](C)C(=O)C=[N+]=[N-])c1C(=O)OC
InChIInChI=1S/C10H11N5O5/c1-5(6(16)4-12-11)15-8(10(18)20-3)7(13-14-15)9(17)19-2/h4-5H,1-3H3/t5-/m1/s1
InChIKeyGPDPKPPOWMIHQE-RXMQYKEDSA-N
XLogP-0.72
TPSA136.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 5-0.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 1-(2-ethoxy-2-oxo-ethyl)triazole-4,5-dicarboxylate
CID 13327637
Diethyl 1-(2-methoxy-2-oxo-ethyl)triazole-4,5-dicarboxylate
CID 57391488
Diethyl 1-(2-ethoxy-2-oxo-ethyl)triazole-4,5-dicarboxylate
CID 57393251
Dimethyl 1-(2-methoxy-2-oxo-ethyl)triazole-4,5-dicarboxylate
CID 57399596
Dimethyl 1-methyl-1H-1,2,3-triazole-4,5-dicarboxylate
CID 12574370
Diethyl 1-(4-ethoxy-4-oxobutyl)triazole-4,5-dicarboxylate
CID 386528
Diethyl 1-(4-hydroxybutyl)triazole-4,5-dicarboxylate
CID 386529
Ethyl 3-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate
CID 59680701
Ethyl 3-(2-methoxyethyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 67022996
Ethyl 3-ethyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 67023016
Ethyl 1-(2-ethoxy-2-oxo-ethyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 91926415
Ethyl 3-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 165140559

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[(2R)-4-diazo-3-oxobutan-2-yl]triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-[(2R)-4-diazo-3-oxobutan-2-yl]triazole-4,5-dicarboxylate (CID 135869327) is dimethyl 1-[(2R)-4-diazo-3-oxobutan-2-yl]triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[(2R)-4-diazo-3-oxobutan-2-yl]triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[(2R)-4-diazo-3-oxobutan-2-yl]triazole-4,5-dicarboxylate is COC(=O)c1nnn([C@H](C)C(=O)C=[N+]=[N-])c1C(=O)OC.
What is the InChIKey of dimethyl 1-[(2R)-4-diazo-3-oxobutan-2-yl]triazole-4,5-dicarboxylate?
The InChIKey is GPDPKPPOWMIHQE-RXMQYKEDSA-N. The full InChI is InChI=1S/C10H11N5O5/c1-5(6(16)4-12-11)15-8(10(18)20-3)7(13-14-15)9(17)19-2/h4-5H,1-3H3/t5-/m1/s1.
What are the key properties of dimethyl 1-[(2R)-4-diazo-3-oxobutan-2-yl]triazole-4,5-dicarboxylate?
dimethyl 1-[(2R)-4-diazo-3-oxobutan-2-yl]triazole-4,5-dicarboxylate has a molecular weight of 281.23 g/mol, XLogP of -0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[(2R)-4-diazo-3-oxobutan-2-yl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 135869327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).