dibenzyl (1R,4R)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate

C22H20N2O6 — CID 101205282

IUPACdibenzyl (1R,4R)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate
SMILESO=C1N[C@]2(C(=O)OCc3ccccc3)CC[C@@]1(C(=O)OCc1ccccc1)NC2=O
InChIInChI=1S/C22H20N2O6/c25-17-21(19(27)29-13-15-7-3-1-4-8-15)11-12-22(24-17,18(26)23-21)20(28)30-14-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,23,26)(H,24,25)/t21-,22-/m1/s1
InChIKeyOMDRGXWZIVFICZ-FGZHOGPDSA-N
MW408.41 g/mol
LogP0.99
Rot. Bonds6

About dibenzyl (1R,4R)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate

dibenzyl (1R,4R)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate (PubChem CID 101205282) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is dibenzyl (1R,4R)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (1R,4R)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate
PubChem CID101205282
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Namedibenzyl (1R,4R)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate
SMILESO=C1N[C@]2(C(=O)OCc3ccccc3)CC[C@@]1(C(=O)OCc1ccccc1)NC2=O
InChIInChI=1S/C22H20N2O6/c25-17-21(19(27)29-13-15-7-3-1-4-8-15)11-12-22(24-17,18(26)23-21)20(28)30-14-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,23,26)(H,24,25)/t21-,22-/m1/s1
InChIKeyOMDRGXWZIVFICZ-FGZHOGPDSA-N
XLogP0.99
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dibenzyl (1R,4R)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dibenzyl (1R,4R)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate?
The IUPAC name of dibenzyl (1R,4R)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate (CID 101205282) is dibenzyl (1R,4R)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate.
What is the SMILES notation for dibenzyl (1R,4R)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate?
The canonical SMILES for dibenzyl (1R,4R)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate is O=C1N[C@]2(C(=O)OCc3ccccc3)CC[C@@]1(C(=O)OCc1ccccc1)NC2=O.
What is the InChIKey of dibenzyl (1R,4R)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate?
The InChIKey is OMDRGXWZIVFICZ-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H20N2O6/c25-17-21(19(27)29-13-15-7-3-1-4-8-15)11-12-22(24-17,18(26)23-21)20(28)30-14-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,23,26)(H,24,25)/t21-,22-/m1/s1.
What are the key properties of dibenzyl (1R,4R)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate?
dibenzyl (1R,4R)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate has a molecular weight of 408.41 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (1R,4R)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate is sourced from PubChem (CID 101205282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).