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

C25H26N2O6 — CID 71518932

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

diethyl (1R,3S,3aR,6aS)-3-benzyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate (PubChem CID 71518932) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is diethyl (1R,3S,3aR,6aS)-3-benzyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (1R,3S,3aR,6aS)-3-benzyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
• PubChem CID: 71518932
• Molecular Formula: C25H26N2O6
• Molecular Weight: 450.49 g/mol
• Exact Mass: 450.18
• IUPAC Name: diethyl (1R,3S,3aR,6aS)-3-benzyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
• SMILES: CCOC(=O)[C@@H]1N[C@](Cc2ccccc2)(C(=O)OCC)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
• InChI: InChI=1S/C25H26N2O6/c1-3-32-23(30)20-18-19(22(29)27(21(18)28)17-13-9-6-10-14-17)25(26-20,24(31)33-4-2)15-16-11-7-5-8-12-16/h5-14,18-20,26H,3-4,15H2,1-2H3/t18-,19-,20+,25-/m0/s1
• InChIKey: FIQLPMMYMLQVQJ-KSYXXAMZSA-N
• XLogP: 1.87
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.49
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,3S,3aR,6aS)-3-benzyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate?

The IUPAC name of diethyl (1R,3S,3aR,6aS)-3-benzyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate (CID 71518932) is diethyl (1R,3S,3aR,6aS)-3-benzyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate.

What is the SMILES notation for diethyl (1R,3S,3aR,6aS)-3-benzyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate?

The canonical SMILES for diethyl (1R,3S,3aR,6aS)-3-benzyl-4,6-dioxo-5-phenyl-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(c3ccccc3)C(=O)[C@@H]21.

What is the InChIKey of diethyl (1R,3S,3aR,6aS)-3-benzyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate?

The InChIKey is FIQLPMMYMLQVQJ-KSYXXAMZSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-3-32-23(30)20-18-19(22(29)27(21(18)28)17-13-9-6-10-14-17)25(26-20,24(31)33-4-2)15-16-11-7-5-8-12-16/h5-14,18-20,26H,3-4,15H2,1-2H3/t18-,19-,20+,25-/m0/s1.

What are the key properties of diethyl (1R,3S,3aR,6aS)-3-benzyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate?

diethyl (1R,3S,3aR,6aS)-3-benzyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate has a molecular weight of 450.49 g/mol, XLogP of 1.87, 7 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-benzyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate is sourced from PubChem (CID 71518932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).