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

C27H23ClN2O6 — CID 97301436

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

ethyl 4-[(3R,3aR,6aS)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate (PubChem CID 97301436) has the molecular formula C27H23ClN2O6 and a molecular weight of 506.94 g/mol. Its IUPAC name is ethyl 4-[(3R,3aR,6aS)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(3R,3aR,6aS)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
• PubChem CID: 97301436
• Molecular Formula: C27H23ClN2O6
• Molecular Weight: 506.94 g/mol
• Exact Mass: 506.12
• IUPAC Name: ethyl 4-[(3R,3aR,6aS)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-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](ON(c4ccc(Cl)cc4)[C@H]3c3ccc(OC)cc3)C2=O)cc1
• InChI: InChI=1S/C27H23ClN2O6/c1-3-35-27(33)17-4-10-19(11-5-17)29-25(31)22-23(16-6-14-21(34-2)15-7-16)30(36-24(22)26(29)32)20-12-8-18(28)9-13-20/h4-15,22-24H,3H2,1-2H3/t22-,23+,24+/m1/s1
• InChIKey: RWJVPNNPOYZWRN-SGNDLWITSA-N
• XLogP: 4.58
• TPSA: 85.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.94
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[(3R,3aR,6aS)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate (CID 97301436) is ethyl 4-[(3R,3aR,6aS)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-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-[(3R,3aR,6aS)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?

The canonical SMILES for ethyl 4-[(3R,3aR,6aS)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-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](ON(c4ccc(Cl)cc4)[C@H]3c3ccc(OC)cc3)C2=O)cc1.

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

The InChIKey is RWJVPNNPOYZWRN-SGNDLWITSA-N. The full InChI is InChI=1S/C27H23ClN2O6/c1-3-35-27(33)17-4-10-19(11-5-17)29-25(31)22-23(16-6-14-21(34-2)15-7-16)30(36-24(22)26(29)32)20-12-8-18(28)9-13-20/h4-15,22-24H,3H2,1-2H3/t22-,23+,24+/m1/s1.

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

ethyl 4-[(3R,3aR,6aS)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate has a molecular weight of 506.94 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(3R,3aR,6aS)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate is sourced from PubChem (CID 97301436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).