methyl (1R,3aS,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate

C29H22F6N2O5 — CID 126196305

About methyl (1R,3aS,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate

methyl (1R,3aS,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate (PubChem CID 126196305) has the molecular formula C29H22F6N2O5 and a molecular weight of 592.49 g/mol. Its IUPAC name is methyl (1R,3aS,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,3aS,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• PubChem CID: 126196305
• Molecular Formula: C29H22F6N2O5
• Molecular Weight: 592.49 g/mol
• Exact Mass: 592.14
• IUPAC Name: methyl (1R,3aS,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• SMILES: COC(=O)[C@@H]1NC(c2ccc(C(F)(F)F)cc2)(c2ccc(C(F)(F)F)cc2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12
• InChI: InChI=1S/C29H22F6N2O5/c1-41-20-13-11-19(12-14-20)37-24(38)21-22(25(37)39)27(36-23(21)26(40)42-2,15-3-7-17(8-4-15)28(30,31)32)16-5-9-18(10-6-16)29(33,34)35/h3-14,21-23,36H,1-2H3/t21-,22-,23-/m1/s1
• InChIKey: VOIYYSNKHVSGLR-DNVJHFABSA-N
• XLogP: 4.93
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.49
LogP ≤ 5	4.93
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 methyl (1R,3aS,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?

The IUPAC name of methyl (1R,3aS,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate (CID 126196305) is methyl (1R,3aS,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate.

What is the SMILES notation for methyl (1R,3aS,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?

The canonical SMILES for methyl (1R,3aS,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate is COC(=O)[C@@H]1NC(c2ccc(C(F)(F)F)cc2)(c2ccc(C(F)(F)F)cc2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12.

What is the InChIKey of methyl (1R,3aS,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?

The InChIKey is VOIYYSNKHVSGLR-DNVJHFABSA-N. The full InChI is InChI=1S/C29H22F6N2O5/c1-41-20-13-11-19(12-14-20)37-24(38)21-22(25(37)39)27(36-23(21)26(40)42-2,15-3-7-17(8-4-15)28(30,31)32)16-5-9-18(10-6-16)29(33,34)35/h3-14,21-23,36H,1-2H3/t21-,22-,23-/m1/s1.

What are the key properties of methyl (1R,3aS,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?

methyl (1R,3aS,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate has a molecular weight of 592.49 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,3aS,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate is sourced from PubChem (CID 126196305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).