ethyl 4-[(3S,3aR,6aR)-3-(4-fluorophenyl)-2-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate

C27H23FN2O5 — CID 124710985

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

ethyl 4-[(3S,3aR,6aR)-3-(4-fluorophenyl)-2-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate (PubChem CID 124710985) has the molecular formula C27H23FN2O5 and a molecular weight of 474.49 g/mol. Its IUPAC name is ethyl 4-[(3S,3aR,6aR)-3-(4-fluorophenyl)-2-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(3S,3aR,6aR)-3-(4-fluorophenyl)-2-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
• PubChem CID: 124710985
• Molecular Formula: C27H23FN2O5
• Molecular Weight: 474.49 g/mol
• Exact Mass: 474.16
• IUPAC Name: ethyl 4-[(3S,3aR,6aR)-3-(4-fluorophenyl)-2-(2-methylphenyl)-4,6-dioxo-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](c4ccc(F)cc4)N(c4ccccc4C)O[C@H]3C2=O)cc1
• InChI: InChI=1S/C27H23FN2O5/c1-3-34-27(33)18-10-14-20(15-11-18)29-25(31)22-23(17-8-12-19(28)13-9-17)30(35-24(22)26(29)32)21-7-5-4-6-16(21)2/h4-15,22-24H,3H2,1-2H3/t22-,23-,24-/m1/s1
• InChIKey: BWFLKAYZLZOWIC-WXFUMESZSA-N
• XLogP: 4.36
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.49
LogP ≤ 5	4.36
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-[(3S,3aR,6aR)-3-(4-fluorophenyl)-2-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?

The IUPAC name of ethyl 4-[(3S,3aR,6aR)-3-(4-fluorophenyl)-2-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate (CID 124710985) is ethyl 4-[(3S,3aR,6aR)-3-(4-fluorophenyl)-2-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate.

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

The canonical SMILES for ethyl 4-[(3S,3aR,6aR)-3-(4-fluorophenyl)-2-(2-methylphenyl)-4,6-dioxo-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](c4ccc(F)cc4)N(c4ccccc4C)O[C@H]3C2=O)cc1.

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

The InChIKey is BWFLKAYZLZOWIC-WXFUMESZSA-N. The full InChI is InChI=1S/C27H23FN2O5/c1-3-34-27(33)18-10-14-20(15-11-18)29-25(31)22-23(17-8-12-19(28)13-9-17)30(35-24(22)26(29)32)21-7-5-4-6-16(21)2/h4-15,22-24H,3H2,1-2H3/t22-,23-,24-/m1/s1.

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

ethyl 4-[(3S,3aR,6aR)-3-(4-fluorophenyl)-2-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate has a molecular weight of 474.49 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(3S,3aR,6aR)-3-(4-fluorophenyl)-2-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate is sourced from PubChem (CID 124710985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).