(3R,3aR,6aS)-5-(4-methylphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C24H19N3O5 — CID 98177934

About (3R,3aR,6aS)-5-(4-methylphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aR,6aS)-5-(4-methylphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98177934) has the molecular formula C24H19N3O5 and a molecular weight of 429.43 g/mol. Its IUPAC name is (3R,3aR,6aS)-5-(4-methylphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aS)-5-(4-methylphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98177934
• Molecular Formula: C24H19N3O5
• Molecular Weight: 429.43 g/mol
• Exact Mass: 429.13
• IUPAC Name: (3R,3aR,6aS)-5-(4-methylphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: Cc1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@H]3c3ccccc3[N+](=O)[O-])C2=O)cc1
• InChI: InChI=1S/C24H19N3O5/c1-15-11-13-16(14-12-15)25-23(28)20-21(18-9-5-6-10-19(18)27(30)31)26(32-22(20)24(25)29)17-7-3-2-4-8-17/h2-14,20-22H,1H3/t20-,21+,22+/m1/s1
• InChIKey: QYGAIPNYDYKXHJ-FSSWDIPSSA-N
• XLogP: 3.95
• TPSA: 92.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.43
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (3R,3aR,6aS)-5-(4-methylphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aR,6aS)-5-(4-methylphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98177934) is (3R,3aR,6aS)-5-(4-methylphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3R,3aR,6aS)-5-(4-methylphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@H]3c3ccccc3[N+](=O)[O-])C2=O)cc1.

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

The InChIKey is QYGAIPNYDYKXHJ-FSSWDIPSSA-N. The full InChI is InChI=1S/C24H19N3O5/c1-15-11-13-16(14-12-15)25-23(28)20-21(18-9-5-6-10-19(18)27(30)31)26(32-22(20)24(25)29)17-7-3-2-4-8-17/h2-14,20-22H,1H3/t20-,21+,22+/m1/s1.

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

(3R,3aR,6aS)-5-(4-methylphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 429.43 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aS)-5-(4-methylphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98177934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).