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

C27H21ClF2N2O4 — CID 27047476

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

methyl (1R,3aS,6aS)-5-[(4-chlorophenyl)methyl]-3,3-bis(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate (PubChem CID 27047476) has the molecular formula C27H21ClF2N2O4 and a molecular weight of 510.92 g/mol. Its IUPAC name is methyl (1R,3aS,6aS)-5-[(4-chlorophenyl)methyl]-3,3-bis(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,3aS,6aS)-5-[(4-chlorophenyl)methyl]-3,3-bis(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• PubChem CID: 27047476
• Molecular Formula: C27H21ClF2N2O4
• Molecular Weight: 510.92 g/mol
• Exact Mass: 510.12
• IUPAC Name: methyl (1R,3aS,6aS)-5-[(4-chlorophenyl)methyl]-3,3-bis(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• SMILES: COC(=O)[C@@H]1NC(c2ccc(F)cc2)(c2ccc(F)cc2)[C@H]2C(=O)N(Cc3ccc(Cl)cc3)C(=O)[C@H]12
• InChI: InChI=1S/C27H21ClF2N2O4/c1-36-26(35)23-21-22(25(34)32(24(21)33)14-15-2-8-18(28)9-3-15)27(31-23,16-4-10-19(29)11-5-16)17-6-12-20(30)13-7-17/h2-13,21-23,31H,14H2,1H3/t21-,22+,23+/m0/s1
• InChIKey: FDVAJUIZJBFVQA-YTFSRNRJSA-N
• XLogP: 3.81
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.92
LogP ≤ 5	3.81
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 (1R,3aS,6aS)-5-[(4-chlorophenyl)methyl]-3,3-bis(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?

The IUPAC name of methyl (1R,3aS,6aS)-5-[(4-chlorophenyl)methyl]-3,3-bis(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate (CID 27047476) is methyl (1R,3aS,6aS)-5-[(4-chlorophenyl)methyl]-3,3-bis(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate.

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

The canonical SMILES for methyl (1R,3aS,6aS)-5-[(4-chlorophenyl)methyl]-3,3-bis(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate is COC(=O)[C@@H]1NC(c2ccc(F)cc2)(c2ccc(F)cc2)[C@H]2C(=O)N(Cc3ccc(Cl)cc3)C(=O)[C@H]12.

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

The InChIKey is FDVAJUIZJBFVQA-YTFSRNRJSA-N. The full InChI is InChI=1S/C27H21ClF2N2O4/c1-36-26(35)23-21-22(25(34)32(24(21)33)14-15-2-8-18(28)9-3-15)27(31-23,16-4-10-19(29)11-5-16)17-6-12-20(30)13-7-17/h2-13,21-23,31H,14H2,1H3/t21-,22+,23+/m0/s1.

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

methyl (1R,3aS,6aS)-5-[(4-chlorophenyl)methyl]-3,3-bis(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate has a molecular weight of 510.92 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,3aS,6aS)-5-[(4-chlorophenyl)methyl]-3,3-bis(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate is sourced from PubChem (CID 27047476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).