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

C25H21N3O6 — CID 124776120

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

(3S,3aR,6aR)-5-[(2-methoxyphenyl)methyl]-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 124776120) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is (3S,3aR,6aR)-5-[(2-methoxyphenyl)methyl]-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aR)-5-[(2-methoxyphenyl)methyl]-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 124776120
• Molecular Formula: C25H21N3O6
• Molecular Weight: 459.46 g/mol
• Exact Mass: 459.14
• IUPAC Name: (3S,3aR,6aR)-5-[(2-methoxyphenyl)methyl]-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1ccccc1CN1C(=O)[C@@H]2[C@@H](c3cccc([N+](=O)[O-])c3)N(c3ccccc3)O[C@H]2C1=O
• InChI: InChI=1S/C25H21N3O6/c1-33-20-13-6-5-8-17(20)15-26-24(29)21-22(16-9-7-12-19(14-16)28(31)32)27(34-23(21)25(26)30)18-10-3-2-4-11-18/h2-14,21-23H,15H2,1H3/t21-,22-,23-/m1/s1
• InChIKey: YWRFQDTYTLSFRX-DNVJHFABSA-N
• XLogP: 3.65
• 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	3.65
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)-5-[(2-methoxyphenyl)methyl]-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aR)-5-[(2-methoxyphenyl)methyl]-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 124776120) is (3S,3aR,6aR)-5-[(2-methoxyphenyl)methyl]-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aR,6aR)-5-[(2-methoxyphenyl)methyl]-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccccc1CN1C(=O)[C@@H]2[C@@H](c3cccc([N+](=O)[O-])c3)N(c3ccccc3)O[C@H]2C1=O.

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

The InChIKey is YWRFQDTYTLSFRX-DNVJHFABSA-N. The full InChI is InChI=1S/C25H21N3O6/c1-33-20-13-6-5-8-17(20)15-26-24(29)21-22(16-9-7-12-19(14-16)28(31)32)27(34-23(21)25(26)30)18-10-3-2-4-11-18/h2-14,21-23H,15H2,1H3/t21-,22-,23-/m1/s1.

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

(3S,3aR,6aR)-5-[(2-methoxyphenyl)methyl]-3-(3-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 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aR)-5-[(2-methoxyphenyl)methyl]-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 124776120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).