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

C21H21FN2O3 — CID 7455059

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

(3R,3aR,6aR)-3-(4-fluorophenyl)-5-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7455059) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is (3R,3aR,6aR)-3-(4-fluorophenyl)-5-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aR)-3-(4-fluorophenyl)-5-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 7455059
• Molecular Formula: C21H21FN2O3
• Molecular Weight: 368.41 g/mol
• Exact Mass: 368.15
• IUPAC Name: (3R,3aR,6aR)-3-(4-fluorophenyl)-5-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CC(C)CN1C(=O)[C@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(F)cc2)C1=O
• InChI: InChI=1S/C21H21FN2O3/c1-13(2)12-23-20(25)17-18(14-8-10-15(22)11-9-14)24(27-19(17)21(23)26)16-6-4-3-5-7-16/h3-11,13,17-19H,12H2,1-2H3/t17-,18+,19-/m1/s1
• InChIKey: BPXYMVDWWXRXID-CEXWTWQISA-N
• XLogP: 3.33
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.41
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-3-(4-fluorophenyl)-5-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aR,6aR)-3-(4-fluorophenyl)-5-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7455059) is (3R,3aR,6aR)-3-(4-fluorophenyl)-5-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3R,3aR,6aR)-3-(4-fluorophenyl)-5-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CC(C)CN1C(=O)[C@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(F)cc2)C1=O.

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

The InChIKey is BPXYMVDWWXRXID-CEXWTWQISA-N. The full InChI is InChI=1S/C21H21FN2O3/c1-13(2)12-23-20(25)17-18(14-8-10-15(22)11-9-14)24(27-19(17)21(23)26)16-6-4-3-5-7-16/h3-11,13,17-19H,12H2,1-2H3/t17-,18+,19-/m1/s1.

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

(3R,3aR,6aR)-3-(4-fluorophenyl)-5-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 368.41 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aR)-3-(4-fluorophenyl)-5-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7455059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).