diethyl (1R,3S,3aR,6aS)-3,5-dibenzyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate

C26H28N2O6 — CID 71518770

IUPACdiethyl (1R,3S,3aR,6aS)-3,5-dibenzyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1N[C@](Cc2ccccc2)(C(=O)OCC)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C26H28N2O6/c1-3-33-24(31)21-19-20(23(30)28(22(19)29)16-18-13-9-6-10-14-18)26(27-21,25(32)34-4-2)15-17-11-7-5-8-12-17/h5-14,19-21,27H,3-4,15-16H2,1-2H3/t19-,20-,21+,26-/m0/s1
InChIKeyIMOQFRKYLZFXHG-JJEXOMBSSA-N
MW464.52 g/mol
LogP1.87
Rot. Bonds8

About diethyl (1R,3S,3aR,6aS)-3,5-dibenzyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate

diethyl (1R,3S,3aR,6aS)-3,5-dibenzyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate (PubChem CID 71518770) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is diethyl (1R,3S,3aR,6aS)-3,5-dibenzyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,3S,3aR,6aS)-3,5-dibenzyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
PubChem CID71518770
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Namediethyl (1R,3S,3aR,6aS)-3,5-dibenzyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1N[C@](Cc2ccccc2)(C(=O)OCC)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C26H28N2O6/c1-3-33-24(31)21-19-20(23(30)28(22(19)29)16-18-13-9-6-10-14-18)26(27-21,25(32)34-4-2)15-17-11-7-5-8-12-17/h5-14,19-21,27H,3-4,15-16H2,1-2H3/t19-,20-,21+,26-/m0/s1
InChIKeyIMOQFRKYLZFXHG-JJEXOMBSSA-N
XLogP1.87
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze diethyl (1R,3S,3aR,6aS)-3,5-dibenzyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl (1R,3S,3aR,6aS)-3,5-dibenzyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate?
The IUPAC name of diethyl (1R,3S,3aR,6aS)-3,5-dibenzyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate (CID 71518770) is diethyl (1R,3S,3aR,6aS)-3,5-dibenzyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate.
What is the SMILES notation for diethyl (1R,3S,3aR,6aS)-3,5-dibenzyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate?
The canonical SMILES for diethyl (1R,3S,3aR,6aS)-3,5-dibenzyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate is CCOC(=O)[C@@H]1N[C@](Cc2ccccc2)(C(=O)OCC)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21.
What is the InChIKey of diethyl (1R,3S,3aR,6aS)-3,5-dibenzyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate?
The InChIKey is IMOQFRKYLZFXHG-JJEXOMBSSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-3-33-24(31)21-19-20(23(30)28(22(19)29)16-18-13-9-6-10-14-18)26(27-21,25(32)34-4-2)15-17-11-7-5-8-12-17/h5-14,19-21,27H,3-4,15-16H2,1-2H3/t19-,20-,21+,26-/m0/s1.
What are the key properties of diethyl (1R,3S,3aR,6aS)-3,5-dibenzyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate?
diethyl (1R,3S,3aR,6aS)-3,5-dibenzyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate has a molecular weight of 464.52 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,3S,3aR,6aS)-3,5-dibenzyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate is sourced from PubChem (CID 71518770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).