methyl (1R,3S,3aR,6aS)-5-(4-fluorophenyl)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate

C22H22FN2O4+ — CID 7401853

About methyl (1R,3S,3aR,6aS)-5-(4-fluorophenyl)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate

methyl (1R,3S,3aR,6aS)-5-(4-fluorophenyl)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (PubChem CID 7401853) has the molecular formula C22H22FN2O4+ and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl (1R,3S,3aR,6aS)-5-(4-fluorophenyl)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,3S,3aR,6aS)-5-(4-fluorophenyl)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
• PubChem CID: 7401853
• Molecular Formula: C22H22FN2O4+
• Molecular Weight: 397.43 g/mol
• Exact Mass: 397.16
• IUPAC Name: methyl (1R,3S,3aR,6aS)-5-(4-fluorophenyl)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
• SMILES: COC(=O)[C@@]1(C)[NH2+][C@@H](c2cccc(C)c2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21
• InChI: InChI=1S/C22H21FN2O4/c1-12-5-4-6-13(11-12)18-16-17(22(2,24-18)21(28)29-3)20(27)25(19(16)26)15-9-7-14(23)8-10-15/h4-11,16-18,24H,1-3H3/p+1/t16-,17-,18-,22-/m0/s1
• InChIKey: NKPHVJAVUYSGSZ-ORGXJRBJSA-O
• XLogP: 1.49
• TPSA: 80.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.43
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,3aR,6aS)-5-(4-fluorophenyl)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?

The IUPAC name of methyl (1R,3S,3aR,6aS)-5-(4-fluorophenyl)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (CID 7401853) is methyl (1R,3S,3aR,6aS)-5-(4-fluorophenyl)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate.

What is the SMILES notation for methyl (1R,3S,3aR,6aS)-5-(4-fluorophenyl)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?

The canonical SMILES for methyl (1R,3S,3aR,6aS)-5-(4-fluorophenyl)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate is COC(=O)[C@@]1(C)[NH2+][C@@H](c2cccc(C)c2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21.

What is the InChIKey of methyl (1R,3S,3aR,6aS)-5-(4-fluorophenyl)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?

The InChIKey is NKPHVJAVUYSGSZ-ORGXJRBJSA-O. The full InChI is InChI=1S/C22H21FN2O4/c1-12-5-4-6-13(11-12)18-16-17(22(2,24-18)21(28)29-3)20(27)25(19(16)26)15-9-7-14(23)8-10-15/h4-11,16-18,24H,1-3H3/p+1/t16-,17-,18-,22-/m0/s1.

What are the key properties of methyl (1R,3S,3aR,6aS)-5-(4-fluorophenyl)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?

methyl (1R,3S,3aR,6aS)-5-(4-fluorophenyl)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,3S,3aR,6aS)-5-(4-fluorophenyl)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate is sourced from PubChem (CID 7401853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).