4-[(3aS,6aS)-3-(4-methylbenzoyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid

C20H14N2O6 — CID 7056236

About 4-[(3aS,6aS)-3-(4-methylbenzoyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid

4-[(3aS,6aS)-3-(4-methylbenzoyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid (PubChem CID 7056236) has the molecular formula C20H14N2O6 and a molecular weight of 378.34 g/mol. Its IUPAC name is 4-[(3aS,6aS)-3-(4-methylbenzoyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(3aS,6aS)-3-(4-methylbenzoyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
• PubChem CID: 7056236
• Molecular Formula: C20H14N2O6
• Molecular Weight: 378.34 g/mol
• Exact Mass: 378.09
• IUPAC Name: 4-[(3aS,6aS)-3-(4-methylbenzoyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
• SMILES: Cc1ccc(C(=O)C2=NO[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]23)cc1
• InChI: InChI=1S/C20H14N2O6/c1-10-2-4-11(5-3-10)16(23)15-14-17(28-21-15)19(25)22(18(14)24)13-8-6-12(7-9-13)20(26)27/h2-9,14,17H,1H3,(H,26,27)/t14-,17-/m0/s1
• InChIKey: XVYGLIKZZZCIQR-YOEHRIQHSA-N
• XLogP: 1.82
• TPSA: 113.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.34
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6aS)-3-(4-methylbenzoyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid?

The IUPAC name of 4-[(3aS,6aS)-3-(4-methylbenzoyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid (CID 7056236) is 4-[(3aS,6aS)-3-(4-methylbenzoyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid.

What is the SMILES notation for 4-[(3aS,6aS)-3-(4-methylbenzoyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid?

The canonical SMILES for 4-[(3aS,6aS)-3-(4-methylbenzoyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid is Cc1ccc(C(=O)C2=NO[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]23)cc1.

What is the InChIKey of 4-[(3aS,6aS)-3-(4-methylbenzoyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid?

The InChIKey is XVYGLIKZZZCIQR-YOEHRIQHSA-N. The full InChI is InChI=1S/C20H14N2O6/c1-10-2-4-11(5-3-10)16(23)15-14-17(28-21-15)19(25)22(18(14)24)13-8-6-12(7-9-13)20(26)27/h2-9,14,17H,1H3,(H,26,27)/t14-,17-/m0/s1.

What are the key properties of 4-[(3aS,6aS)-3-(4-methylbenzoyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid?

4-[(3aS,6aS)-3-(4-methylbenzoyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid has a molecular weight of 378.34 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,6aS)-3-(4-methylbenzoyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid is sourced from PubChem (CID 7056236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).