(3R,3aR,6aR)-5-(4-bromophenyl)-3-(4-tert-butylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C27H25BrN2O3 — CID 98360487

About (3R,3aR,6aR)-5-(4-bromophenyl)-3-(4-tert-butylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aR,6aR)-5-(4-bromophenyl)-3-(4-tert-butylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98360487) has the molecular formula C27H25BrN2O3 and a molecular weight of 505.41 g/mol. Its IUPAC name is (3R,3aR,6aR)-5-(4-bromophenyl)-3-(4-tert-butylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aR)-5-(4-bromophenyl)-3-(4-tert-butylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98360487
• Molecular Formula: C27H25BrN2O3
• Molecular Weight: 505.41 g/mol
• Exact Mass: 504.10
• IUPAC Name: (3R,3aR,6aR)-5-(4-bromophenyl)-3-(4-tert-butylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CC(C)(C)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1
• InChI: InChI=1S/C27H25BrN2O3/c1-27(2,3)18-11-9-17(10-12-18)23-22-24(33-30(23)21-7-5-4-6-8-21)26(32)29(25(22)31)20-15-13-19(28)14-16-20/h4-16,22-24H,1-3H3/t22-,23+,24-/m1/s1
• InChIKey: POKKWNDGYCCNNY-TZRRMPRUSA-N
• XLogP: 5.80
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.41
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-5-(4-bromophenyl)-3-(4-tert-butylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aR,6aR)-5-(4-bromophenyl)-3-(4-tert-butylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98360487) is (3R,3aR,6aR)-5-(4-bromophenyl)-3-(4-tert-butylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3R,3aR,6aR)-5-(4-bromophenyl)-3-(4-tert-butylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3R,3aR,6aR)-5-(4-bromophenyl)-3-(4-tert-butylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CC(C)(C)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1.

What is the InChIKey of (3R,3aR,6aR)-5-(4-bromophenyl)-3-(4-tert-butylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is POKKWNDGYCCNNY-TZRRMPRUSA-N. The full InChI is InChI=1S/C27H25BrN2O3/c1-27(2,3)18-11-9-17(10-12-18)23-22-24(33-30(23)21-7-5-4-6-8-21)26(32)29(25(22)31)20-15-13-19(28)14-16-20/h4-16,22-24H,1-3H3/t22-,23+,24-/m1/s1.

What are the key properties of (3R,3aR,6aR)-5-(4-bromophenyl)-3-(4-tert-butylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3R,3aR,6aR)-5-(4-bromophenyl)-3-(4-tert-butylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 505.41 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aR)-5-(4-bromophenyl)-3-(4-tert-butylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98360487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).