(1R,3R,3aR,6aS)-3-benzyl-1-(4-fluorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C27H23FN2O5 — CID 98091373

About (1R,3R,3aR,6aS)-3-benzyl-1-(4-fluorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

(1R,3R,3aR,6aS)-3-benzyl-1-(4-fluorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 98091373) has the molecular formula C27H23FN2O5 and a molecular weight of 474.49 g/mol. Its IUPAC name is (1R,3R,3aR,6aS)-3-benzyl-1-(4-fluorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3R,3aR,6aS)-3-benzyl-1-(4-fluorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 98091373
• Molecular Formula: C27H23FN2O5
• Molecular Weight: 474.49 g/mol
• Exact Mass: 474.16
• IUPAC Name: (1R,3R,3aR,6aS)-3-benzyl-1-(4-fluorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@](Cc1ccccc1)(C(=O)O)N[C@H]2c1ccc(F)cc1
• InChI: InChI=1S/C27H23FN2O5/c1-35-20-10-6-5-9-19(20)30-24(31)21-22(25(30)32)27(26(33)34,15-16-7-3-2-4-8-16)29-23(21)17-11-13-18(28)14-12-17/h2-14,21-23,29H,15H2,1H3,(H,33,34)/t21-,22-,23-,27+/m0/s1
• InChIKey: UJLNTOMQKVXDSD-RNLGNXJRSA-N
• XLogP: 3.35
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.49
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
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 (1R,3R,3aR,6aS)-3-benzyl-1-(4-fluorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of (1R,3R,3aR,6aS)-3-benzyl-1-(4-fluorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 98091373) is (1R,3R,3aR,6aS)-3-benzyl-1-(4-fluorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for (1R,3R,3aR,6aS)-3-benzyl-1-(4-fluorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@](Cc1ccccc1)(C(=O)O)N[C@H]2c1ccc(F)cc1.

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

The InChIKey is UJLNTOMQKVXDSD-RNLGNXJRSA-N. The full InChI is InChI=1S/C27H23FN2O5/c1-35-20-10-6-5-9-19(20)30-24(31)21-22(25(30)32)27(26(33)34,15-16-7-3-2-4-8-16)29-23(21)17-11-13-18(28)14-12-17/h2-14,21-23,29H,15H2,1H3,(H,33,34)/t21-,22-,23-,27+/m0/s1.

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

(1R,3R,3aR,6aS)-3-benzyl-1-(4-fluorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 474.49 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,3aR,6aS)-3-benzyl-1-(4-fluorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 98091373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).