(3S,3aR,6aR)-5-benzyl-2-(4-chlorophenyl)-3-(furan-2-yl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C22H17ClN2O4 — CID 6974928

About (3S,3aR,6aR)-5-benzyl-2-(4-chlorophenyl)-3-(furan-2-yl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aR,6aR)-5-benzyl-2-(4-chlorophenyl)-3-(furan-2-yl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 6974928) has the molecular formula C22H17ClN2O4 and a molecular weight of 408.84 g/mol. Its IUPAC name is (3S,3aR,6aR)-5-benzyl-2-(4-chlorophenyl)-3-(furan-2-yl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aR)-5-benzyl-2-(4-chlorophenyl)-3-(furan-2-yl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 6974928
• Molecular Formula: C22H17ClN2O4
• Molecular Weight: 408.84 g/mol
• Exact Mass: 408.09
• IUPAC Name: (3S,3aR,6aR)-5-benzyl-2-(4-chlorophenyl)-3-(furan-2-yl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1[C@@H]2[C@@H](c3ccco3)N(c3ccc(Cl)cc3)O[C@H]2C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C22H17ClN2O4/c23-15-8-10-16(11-9-15)25-19(17-7-4-12-28-17)18-20(29-25)22(27)24(21(18)26)13-14-5-2-1-3-6-14/h1-12,18-20H,13H2/t18-,19-,20-/m1/s1
• InChIKey: GKHNZKLMLAWTOH-VAMGGRTRSA-N
• XLogP: 3.98
• TPSA: 62.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.84
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-5-benzyl-2-(4-chlorophenyl)-3-(furan-2-yl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aR)-5-benzyl-2-(4-chlorophenyl)-3-(furan-2-yl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 6974928) is (3S,3aR,6aR)-5-benzyl-2-(4-chlorophenyl)-3-(furan-2-yl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aR,6aR)-5-benzyl-2-(4-chlorophenyl)-3-(furan-2-yl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@@H]2[C@@H](c3ccco3)N(c3ccc(Cl)cc3)O[C@H]2C(=O)N1Cc1ccccc1.

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

The InChIKey is GKHNZKLMLAWTOH-VAMGGRTRSA-N. The full InChI is InChI=1S/C22H17ClN2O4/c23-15-8-10-16(11-9-15)25-19(17-7-4-12-28-17)18-20(29-25)22(27)24(21(18)26)13-14-5-2-1-3-6-14/h1-12,18-20H,13H2/t18-,19-,20-/m1/s1.

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

(3S,3aR,6aR)-5-benzyl-2-(4-chlorophenyl)-3-(furan-2-yl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 408.84 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aR)-5-benzyl-2-(4-chlorophenyl)-3-(furan-2-yl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 6974928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).