ethyl (1R,3S,3aR,6aS)-5-(3-acetylphenyl)-3-butyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C27H29FN2O5 — CID 92586860

About ethyl (1R,3S,3aR,6aS)-5-(3-acetylphenyl)-3-butyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

ethyl (1R,3S,3aR,6aS)-5-(3-acetylphenyl)-3-butyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 92586860) has the molecular formula C27H29FN2O5 and a molecular weight of 480.54 g/mol. Its IUPAC name is ethyl (1R,3S,3aR,6aS)-5-(3-acetylphenyl)-3-butyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R,3S,3aR,6aS)-5-(3-acetylphenyl)-3-butyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• PubChem CID: 92586860
• Molecular Formula: C27H29FN2O5
• Molecular Weight: 480.54 g/mol
• Exact Mass: 480.21
• IUPAC Name: ethyl (1R,3S,3aR,6aS)-5-(3-acetylphenyl)-3-butyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• SMILES: CCCC[C@]1(C(=O)OCC)N[C@@H](c2cccc(F)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21
• InChI: InChI=1S/C27H29FN2O5/c1-4-6-13-27(26(34)35-5-2)22-21(23(29-27)18-10-7-11-19(28)14-18)24(32)30(25(22)33)20-12-8-9-17(15-20)16(3)31/h7-12,14-15,21-23,29H,4-6,13H2,1-3H3/t21-,22-,23-,27-/m0/s1
• InChIKey: QMWSLUVQCDFLSI-FAWUNYRSSA-N
• XLogP: 3.97
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.54
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3S,3aR,6aS)-5-(3-acetylphenyl)-3-butyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The IUPAC name of ethyl (1R,3S,3aR,6aS)-5-(3-acetylphenyl)-3-butyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 92586860) is ethyl (1R,3S,3aR,6aS)-5-(3-acetylphenyl)-3-butyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

What is the SMILES notation for ethyl (1R,3S,3aR,6aS)-5-(3-acetylphenyl)-3-butyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The canonical SMILES for ethyl (1R,3S,3aR,6aS)-5-(3-acetylphenyl)-3-butyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCCC[C@]1(C(=O)OCC)N[C@@H](c2cccc(F)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21.

What is the InChIKey of ethyl (1R,3S,3aR,6aS)-5-(3-acetylphenyl)-3-butyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The InChIKey is QMWSLUVQCDFLSI-FAWUNYRSSA-N. The full InChI is InChI=1S/C27H29FN2O5/c1-4-6-13-27(26(34)35-5-2)22-21(23(29-27)18-10-7-11-19(28)14-18)24(32)30(25(22)33)20-12-8-9-17(15-20)16(3)31/h7-12,14-15,21-23,29H,4-6,13H2,1-3H3/t21-,22-,23-,27-/m0/s1.

What are the key properties of ethyl (1R,3S,3aR,6aS)-5-(3-acetylphenyl)-3-butyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

ethyl (1R,3S,3aR,6aS)-5-(3-acetylphenyl)-3-butyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 480.54 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,3S,3aR,6aS)-5-(3-acetylphenyl)-3-butyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 92586860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).