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

C24H25FN2O4 — CID 11891184

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

ethyl (1S,3R,3aR,6aS)-3-benzyl-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 11891184) has the molecular formula C24H25FN2O4 and a molecular weight of 424.47 g/mol. Its IUPAC name is ethyl (1S,3R,3aR,6aS)-3-benzyl-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,3R,3aR,6aS)-3-benzyl-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• PubChem CID: 11891184
• Molecular Formula: C24H25FN2O4
• Molecular Weight: 424.47 g/mol
• Exact Mass: 424.18
• IUPAC Name: ethyl (1S,3R,3aR,6aS)-3-benzyl-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• SMILES: CCOC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccccc2F)[C@H]2C(=O)N(CC)C(=O)[C@H]21
• InChI: InChI=1S/C24H25FN2O4/c1-3-27-21(28)18-19(22(27)29)24(23(30)31-4-2,14-15-10-6-5-7-11-15)26-20(18)16-12-8-9-13-17(16)25/h5-13,18-20,26H,3-4,14H2,1-2H3/t18-,19-,20+,24+/m0/s1
• InChIKey: ZJKRNAGZKRBGEB-PWSZPPJVSA-N
• XLogP: 2.64
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.47
LogP ≤ 5	2.64
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 ethyl (1S,3R,3aR,6aS)-3-benzyl-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The IUPAC name of ethyl (1S,3R,3aR,6aS)-3-benzyl-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 11891184) is ethyl (1S,3R,3aR,6aS)-3-benzyl-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

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

The canonical SMILES for ethyl (1S,3R,3aR,6aS)-3-benzyl-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCOC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccccc2F)[C@H]2C(=O)N(CC)C(=O)[C@H]21.

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

The InChIKey is ZJKRNAGZKRBGEB-PWSZPPJVSA-N. The full InChI is InChI=1S/C24H25FN2O4/c1-3-27-21(28)18-19(22(27)29)24(23(30)31-4-2,14-15-10-6-5-7-11-15)26-20(18)16-12-8-9-13-17(16)25/h5-13,18-20,26H,3-4,14H2,1-2H3/t18-,19-,20+,24+/m0/s1.

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

ethyl (1S,3R,3aR,6aS)-3-benzyl-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 424.47 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,3R,3aR,6aS)-3-benzyl-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 11891184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).