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

C23H15ClFN3O5 — CID 98131704

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

(3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-5-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98131704) has the molecular formula C23H15ClFN3O5 and a molecular weight of 467.84 g/mol. Its IUPAC name is (3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-5-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-5-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98131704
• Molecular Formula: C23H15ClFN3O5
• Molecular Weight: 467.84 g/mol
• Exact Mass: 467.07
• IUPAC Name: (3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-5-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1[C@H]2[C@@H](ON(c3ccc(Cl)cc3)[C@H]2c2ccc(F)cc2)C(=O)N1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C23H15ClFN3O5/c24-14-3-7-17(8-4-14)27-20(13-1-5-15(25)6-2-13)19-21(33-27)23(30)26(22(19)29)16-9-11-18(12-10-16)28(31)32/h1-12,19-21H/t19-,20+,21-/m1/s1
• InChIKey: MUBGMWLUYWCMQE-QHAWAJNXSA-N
• XLogP: 4.44
• TPSA: 92.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.84
LogP ≤ 5	4.44
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,6aR)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-5-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-5-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98131704) is (3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-5-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-5-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@H]2[C@@H](ON(c3ccc(Cl)cc3)[C@H]2c2ccc(F)cc2)C(=O)N1c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is MUBGMWLUYWCMQE-QHAWAJNXSA-N. The full InChI is InChI=1S/C23H15ClFN3O5/c24-14-3-7-17(8-4-14)27-20(13-1-5-15(25)6-2-13)19-21(33-27)23(30)26(22(19)29)16-9-11-18(12-10-16)28(31)32/h1-12,19-21H/t19-,20+,21-/m1/s1.

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

(3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-5-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 467.84 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-5-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98131704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).