[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C27H28N2O6 — CID 27904449

About [3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 27904449) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is [3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 27904449
• Molecular Formula: C27H28N2O6
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.19
• IUPAC Name: [3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
• SMILES: CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)c3)CC2=O)cc1
• InChI: InChI=1S/C27H28N2O6/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/h5-7,10-13,15,17,22-23H,2-4,8-9,14,16H2,1H3/t17-,22+,23+/m1/s1
• InChIKey: VXUOUEURLLOXRX-VSDWSMLSSA-N
• XLogP: 3.72
• 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	476.53
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 27904449) is [3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)c3)CC2=O)cc1.

What is the InChIKey of [3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?

The InChIKey is VXUOUEURLLOXRX-VSDWSMLSSA-N. The full InChI is InChI=1S/C27H28N2O6/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/h5-7,10-13,15,17,22-23H,2-4,8-9,14,16H2,1H3/t17-,22+,23+/m1/s1.

What are the key properties of [3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?

[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 476.53 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 27904449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).