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

C21H19FN2O4 — CID 124765522

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

methyl (1S,3R,3aR,6aS)-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 124765522) has the molecular formula C21H19FN2O4 and a molecular weight of 382.39 g/mol. Its IUPAC name is methyl (1S,3R,3aR,6aS)-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,3R,3aR,6aS)-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• PubChem CID: 124765522
• Molecular Formula: C21H19FN2O4
• Molecular Weight: 382.39 g/mol
• Exact Mass: 382.13
• IUPAC Name: methyl (1S,3R,3aR,6aS)-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• SMILES: COC(=O)[C@]1(C)N[C@H](c2ccccc2F)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21
• InChI: InChI=1S/C21H19FN2O4/c1-21(20(27)28-2)16-15(17(23-21)13-10-6-7-11-14(13)22)18(25)24(19(16)26)12-8-4-3-5-9-12/h3-11,15-17,23H,1-2H3/t15-,16-,17+,21+/m0/s1
• InChIKey: GZAYNZRUDFMCMQ-ZGPJWRFFSA-N
• XLogP: 2.21
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.39
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (1S,3R,3aR,6aS)-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 124765522) is methyl (1S,3R,3aR,6aS)-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

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

The canonical SMILES for methyl (1S,3R,3aR,6aS)-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@]1(C)N[C@H](c2ccccc2F)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21.

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

The InChIKey is GZAYNZRUDFMCMQ-ZGPJWRFFSA-N. The full InChI is InChI=1S/C21H19FN2O4/c1-21(20(27)28-2)16-15(17(23-21)13-10-6-7-11-14(13)22)18(25)24(19(16)26)12-8-4-3-5-9-12/h3-11,15-17,23H,1-2H3/t15-,16-,17+,21+/m0/s1.

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

methyl (1S,3R,3aR,6aS)-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 382.39 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,3R,3aR,6aS)-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 124765522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).