ethyl 4-[(3R,3aR,6aR)-2-(4-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate

C26H21ClN2O5 — CID 98375267

About ethyl 4-[(3R,3aR,6aR)-2-(4-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate

ethyl 4-[(3R,3aR,6aR)-2-(4-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate (PubChem CID 98375267) has the molecular formula C26H21ClN2O5 and a molecular weight of 476.92 g/mol. Its IUPAC name is ethyl 4-[(3R,3aR,6aR)-2-(4-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(3R,3aR,6aR)-2-(4-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
• PubChem CID: 98375267
• Molecular Formula: C26H21ClN2O5
• Molecular Weight: 476.92 g/mol
• Exact Mass: 476.11
• IUPAC Name: ethyl 4-[(3R,3aR,6aR)-2-(4-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](ON(c4ccc(Cl)cc4)[C@H]3c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C26H21ClN2O5/c1-2-33-26(32)17-8-12-19(13-9-17)28-24(30)21-22(16-6-4-3-5-7-16)29(34-23(21)25(28)31)20-14-10-18(27)11-15-20/h3-15,21-23H,2H2,1H3/t21-,22+,23-/m1/s1
• InChIKey: XCAQZBSZLIKKDG-XPWALMASSA-N
• XLogP: 4.57
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.92
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R,3aR,6aR)-2-(4-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?

The IUPAC name of ethyl 4-[(3R,3aR,6aR)-2-(4-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate (CID 98375267) is ethyl 4-[(3R,3aR,6aR)-2-(4-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate.

What is the SMILES notation for ethyl 4-[(3R,3aR,6aR)-2-(4-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?

The canonical SMILES for ethyl 4-[(3R,3aR,6aR)-2-(4-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](ON(c4ccc(Cl)cc4)[C@H]3c3ccccc3)C2=O)cc1.

What is the InChIKey of ethyl 4-[(3R,3aR,6aR)-2-(4-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?

The InChIKey is XCAQZBSZLIKKDG-XPWALMASSA-N. The full InChI is InChI=1S/C26H21ClN2O5/c1-2-33-26(32)17-8-12-19(13-9-17)28-24(30)21-22(16-6-4-3-5-7-16)29(34-23(21)25(28)31)20-14-10-18(27)11-15-20/h3-15,21-23H,2H2,1H3/t21-,22+,23-/m1/s1.

What are the key properties of ethyl 4-[(3R,3aR,6aR)-2-(4-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?

ethyl 4-[(3R,3aR,6aR)-2-(4-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate has a molecular weight of 476.92 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(3R,3aR,6aR)-2-(4-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate is sourced from PubChem (CID 98375267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).