5-[(4-methoxycarbonylphenyl)methyl]-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C30H24F3N3O9 — CID 3867074

About 5-[(4-methoxycarbonylphenyl)methyl]-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-[(4-methoxycarbonylphenyl)methyl]-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3867074) has the molecular formula C30H24F3N3O9 and a molecular weight of 627.53 g/mol. Its IUPAC name is 5-[(4-methoxycarbonylphenyl)methyl]-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(4-methoxycarbonylphenyl)methyl]-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3867074
• Molecular Formula: C30H24F3N3O9
• Molecular Weight: 627.53 g/mol
• Exact Mass: 627.15
• IUPAC Name: 5-[(4-methoxycarbonylphenyl)methyl]-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: COC(=O)c1ccc(CN2C(=O)C3C(c4cccc(OC(F)(F)F)c4)NC(Cc4ccc([N+](=O)[O-])cc4)(C(=O)O)C3C2=O)cc1
• InChI: InChI=1S/C30H24F3N3O9/c1-44-27(39)18-9-5-17(6-10-18)15-35-25(37)22-23(26(35)38)29(28(40)41,14-16-7-11-20(12-8-16)36(42)43)34-24(22)19-3-2-4-21(13-19)45-30(31,32)33/h2-13,22-24,34H,14-15H2,1H3,(H,40,41)
• InChIKey: YTNFFBMFIAQHLO-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 165.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.53
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxycarbonylphenyl)methyl]-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 5-[(4-methoxycarbonylphenyl)methyl]-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3867074) is 5-[(4-methoxycarbonylphenyl)methyl]-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 5-[(4-methoxycarbonylphenyl)methyl]-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 5-[(4-methoxycarbonylphenyl)methyl]-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COC(=O)c1ccc(CN2C(=O)C3C(c4cccc(OC(F)(F)F)c4)NC(Cc4ccc([N+](=O)[O-])cc4)(C(=O)O)C3C2=O)cc1.

What is the InChIKey of 5-[(4-methoxycarbonylphenyl)methyl]-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is YTNFFBMFIAQHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N3O9/c1-44-27(39)18-9-5-17(6-10-18)15-35-25(37)22-23(26(35)38)29(28(40)41,14-16-7-11-20(12-8-16)36(42)43)34-24(22)19-3-2-4-21(13-19)45-30(31,32)33/h2-13,22-24,34H,14-15H2,1H3,(H,40,41).

What are the key properties of 5-[(4-methoxycarbonylphenyl)methyl]-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

5-[(4-methoxycarbonylphenyl)methyl]-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 627.53 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-methoxycarbonylphenyl)methyl]-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3867074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).