[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C27H26N2O6 — CID 92543076

About [3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 92543076) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is [3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 92543076
• Molecular Formula: C27H26N2O6
• Molecular Weight: 474.51 g/mol
• Exact Mass: 474.18
• IUPAC Name: [3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
• SMILES: CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c3)CC2=O)cc1
• InChI: InChI=1S/C27H26N2O6/c1-2-34-20-12-10-18(11-13-20)28-16-17(14-24(28)30)27(33)35-21-7-5-6-19(15-21)29-25(31)22-8-3-4-9-23(22)26(29)32/h3-7,10-13,15,17,22-23H,2,8-9,14,16H2,1H3/t17-,22-,23+/m1/s1
• InChIKey: VCQGAKZKCHXGJY-ZQMYSKGWSA-N
• XLogP: 3.50
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.51
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 92543076) is [3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c3)CC2=O)cc1.

What is the InChIKey of [3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?

The InChIKey is VCQGAKZKCHXGJY-ZQMYSKGWSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-2-34-20-12-10-18(11-13-20)28-16-17(14-24(28)30)27(33)35-21-7-5-6-19(15-21)29-25(31)22-8-3-4-9-23(22)26(29)32/h3-7,10-13,15,17,22-23H,2,8-9,14,16H2,1H3/t17-,22-,23+/m1/s1.

What are the key properties of [3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?

[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 474.51 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 92543076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).