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

C25H21N3O6 — CID 51528730

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

(3R,3aR,6aS)-5-(2-ethoxyphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 51528730) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is (3R,3aR,6aS)-5-(2-ethoxyphenyl)-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-(2-ethoxyphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 51528730
• Molecular Formula: C25H21N3O6
• Molecular Weight: 459.46 g/mol
• Exact Mass: 459.14
• IUPAC Name: (3R,3aR,6aS)-5-(2-ethoxyphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCOc1ccccc1N1C(=O)[C@H]2[C@H](ON(c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])C1=O
• InChI: InChI=1S/C25H21N3O6/c1-2-33-20-15-9-8-14-19(20)26-24(29)21-22(17-12-6-7-13-18(17)28(31)32)27(34-23(21)25(26)30)16-10-4-3-5-11-16/h3-15,21-23H,2H2,1H3/t21-,22+,23+/m1/s1
• InChIKey: WGZWDBGGJLQTEJ-VJBWXMMDSA-N
• XLogP: 4.04
• TPSA: 102.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.46
LogP ≤ 5	4.04
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 (3R,3aR,6aS)-5-(2-ethoxyphenyl)-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-(2-ethoxyphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 51528730) is (3R,3aR,6aS)-5-(2-ethoxyphenyl)-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-(2-ethoxyphenyl)-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-(2-ethoxyphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCOc1ccccc1N1C(=O)[C@H]2[C@H](ON(c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])C1=O.

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

The InChIKey is WGZWDBGGJLQTEJ-VJBWXMMDSA-N. The full InChI is InChI=1S/C25H21N3O6/c1-2-33-20-15-9-8-14-19(20)26-24(29)21-22(17-12-6-7-13-18(17)28(31)32)27(34-23(21)25(26)30)16-10-4-3-5-11-16/h3-15,21-23H,2H2,1H3/t21-,22+,23+/m1/s1.

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

(3R,3aR,6aS)-5-(2-ethoxyphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 459.46 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aS)-5-(2-ethoxyphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 51528730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).