(3S,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C25H20BrN3O6 — CID 98360497

About (3S,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98360497) has the molecular formula C25H20BrN3O6 and a molecular weight of 538.35 g/mol. Its IUPAC name is (3S,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98360497
• Molecular Formula: C25H20BrN3O6
• Molecular Weight: 538.35 g/mol
• Exact Mass: 537.05
• IUPAC Name: (3S,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1Br
• InChI: InChI=1S/C25H20BrN3O6/c1-14-6-9-16(10-7-14)27-24(30)21-22(15-8-11-20(34-2)19(26)12-15)28(35-23(21)25(27)31)17-4-3-5-18(13-17)29(32)33/h3-13,21-23H,1-2H3/t21-,22-,23-/m1/s1
• InChIKey: KTGJPNGCODAZTE-DNVJHFABSA-N
• XLogP: 4.73
• TPSA: 102.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.35
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (3S,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98360497) is (3S,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3S,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1Br.

What is the InChIKey of (3S,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is KTGJPNGCODAZTE-DNVJHFABSA-N. The full InChI is InChI=1S/C25H20BrN3O6/c1-14-6-9-16(10-7-14)27-24(30)21-22(15-8-11-20(34-2)19(26)12-15)28(35-23(21)25(27)31)17-4-3-5-18(13-17)29(32)33/h3-13,21-23H,1-2H3/t21-,22-,23-/m1/s1.

What are the key properties of (3S,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3S,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 538.35 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98360497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).