[4-[(3R,3aR,6aS)-5-benzyl-2-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate

C31H23N3O7 — CID 98174904

About [4-[(3R,3aR,6aS)-5-benzyl-2-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate

[4-[(3R,3aR,6aS)-5-benzyl-2-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate (PubChem CID 98174904) has the molecular formula C31H23N3O7 and a molecular weight of 549.54 g/mol. Its IUPAC name is [4-[(3R,3aR,6aS)-5-benzyl-2-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate.

Molecular Properties

• Compound Name: [4-[(3R,3aR,6aS)-5-benzyl-2-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
• PubChem CID: 98174904
• Molecular Formula: C31H23N3O7
• Molecular Weight: 549.54 g/mol
• Exact Mass: 549.15
• IUPAC Name: [4-[(3R,3aR,6aS)-5-benzyl-2-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
• SMILES: O=C(Oc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1
• InChI: InChI=1S/C31H23N3O7/c35-29-26-27(21-11-17-25(18-12-21)40-31(37)22-9-5-2-6-10-22)33(23-13-15-24(16-14-23)34(38)39)41-28(26)30(36)32(29)19-20-7-3-1-4-8-20/h1-18,26-28H,19H2/t26-,27+,28+/m1/s1
• InChIKey: NHTXPMUVVKFOGS-PKTNWEFCSA-N
• XLogP: 4.86
• TPSA: 119.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.54
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(3R,3aR,6aS)-5-benzyl-2-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate?

The IUPAC name of [4-[(3R,3aR,6aS)-5-benzyl-2-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate (CID 98174904) is [4-[(3R,3aR,6aS)-5-benzyl-2-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate.

What is the SMILES notation for [4-[(3R,3aR,6aS)-5-benzyl-2-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate?

The canonical SMILES for [4-[(3R,3aR,6aS)-5-benzyl-2-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate is O=C(Oc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1.

What is the InChIKey of [4-[(3R,3aR,6aS)-5-benzyl-2-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate?

The InChIKey is NHTXPMUVVKFOGS-PKTNWEFCSA-N. The full InChI is InChI=1S/C31H23N3O7/c35-29-26-27(21-11-17-25(18-12-21)40-31(37)22-9-5-2-6-10-22)33(23-13-15-24(16-14-23)34(38)39)41-28(26)30(36)32(29)19-20-7-3-1-4-8-20/h1-18,26-28H,19H2/t26-,27+,28+/m1/s1.

What are the key properties of [4-[(3R,3aR,6aS)-5-benzyl-2-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate?

[4-[(3R,3aR,6aS)-5-benzyl-2-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate has a molecular weight of 549.54 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3R,3aR,6aS)-5-benzyl-2-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate is sourced from PubChem (CID 98174904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).