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

C24H19N3O5 — CID 1423122

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

(3S,3aR,6aS)-5-benzyl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 1423122) has the molecular formula C24H19N3O5 and a molecular weight of 429.43 g/mol. Its IUPAC name is (3S,3aR,6aS)-5-benzyl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aS)-5-benzyl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 1423122
• Molecular Formula: C24H19N3O5
• Molecular Weight: 429.43 g/mol
• Exact Mass: 429.13
• IUPAC Name: (3S,3aR,6aS)-5-benzyl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1[C@H]2[C@H](ON(c3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C24H19N3O5/c28-23-20-21(18-13-7-8-14-19(18)27(30)31)26(17-11-5-2-6-12-17)32-22(20)24(29)25(23)15-16-9-3-1-4-10-16/h1-14,20-22H,15H2/t20-,21-,22+/m1/s1
• InChIKey: VUKMGDAVKDJOAH-VSKRKVRLSA-N
• XLogP: 3.64
• TPSA: 92.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.43
LogP ≤ 5	3.64
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 (3S,3aR,6aS)-5-benzyl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aS)-5-benzyl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 1423122) is (3S,3aR,6aS)-5-benzyl-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 (3S,3aR,6aS)-5-benzyl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aR,6aS)-5-benzyl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@H]2[C@H](ON(c3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])C(=O)N1Cc1ccccc1.

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

The InChIKey is VUKMGDAVKDJOAH-VSKRKVRLSA-N. The full InChI is InChI=1S/C24H19N3O5/c28-23-20-21(18-13-7-8-14-19(18)27(30)31)26(17-11-5-2-6-12-17)32-22(20)24(29)25(23)15-16-9-3-1-4-10-16/h1-14,20-22H,15H2/t20-,21-,22+/m1/s1.

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

(3S,3aR,6aS)-5-benzyl-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 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aS)-5-benzyl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 1423122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).