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

C25H19N3O7 — CID 51578291

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

methyl 4-[(3R,3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate (PubChem CID 51578291) has the molecular formula C25H19N3O7 and a molecular weight of 473.44 g/mol. Its IUPAC name is methyl 4-[(3R,3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(3R,3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate
• PubChem CID: 51578291
• Molecular Formula: C25H19N3O7
• Molecular Weight: 473.44 g/mol
• Exact Mass: 473.12
• IUPAC Name: methyl 4-[(3R,3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate
• SMILES: COC(=O)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc1
• InChI: InChI=1S/C25H19N3O7/c1-34-25(31)16-9-7-15(8-10-16)21-20-22(35-27(21)18-5-3-2-4-6-18)24(30)26(23(20)29)17-11-13-19(14-12-17)28(32)33/h2-14,20-22H,1H3/t20-,21+,22+/m1/s1
• InChIKey: HRZYQCWAWVJHII-FSSWDIPSSA-N
• XLogP: 3.43
• TPSA: 119.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.44
LogP ≤ 5	3.43
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 4-[(3R,3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate (CID 51578291) is methyl 4-[(3R,3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate.

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

The canonical SMILES for methyl 4-[(3R,3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate is COC(=O)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc1.

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

The InChIKey is HRZYQCWAWVJHII-FSSWDIPSSA-N. The full InChI is InChI=1S/C25H19N3O7/c1-34-25(31)16-9-7-15(8-10-16)21-20-22(35-27(21)18-5-3-2-4-6-18)24(30)26(23(20)29)17-11-13-19(14-12-17)28(32)33/h2-14,20-22H,1H3/t20-,21+,22+/m1/s1.

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

methyl 4-[(3R,3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate has a molecular weight of 473.44 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3R,3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate is sourced from PubChem (CID 51578291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).