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

C28H30N2O6 — CID 27904457

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

[3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 27904457) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is [3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 27904457
• Molecular Formula: C28H30N2O6
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.21
• IUPAC Name: [3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
• SMILES: CCOc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC[C@@H](C)C[C@@H]5C4=O)c3)CC2=O)cc1
• InChI: InChI=1S/C28H30N2O6/c1-3-35-21-10-8-19(9-11-21)29-16-18(14-25(29)31)28(34)36-22-6-4-5-20(15-22)30-26(32)23-12-7-17(2)13-24(23)27(30)33/h4-6,8-11,15,17-18,23-24H,3,7,12-14,16H2,1-2H3/t17-,18+,23+,24+/m1/s1
• InChIKey: TUZCWSSTLFAZAL-MBPAZGTNSA-N
• XLogP: 3.97
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	3.97
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,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 27904457) is [3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

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

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

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

The InChIKey is TUZCWSSTLFAZAL-MBPAZGTNSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-3-35-21-10-8-19(9-11-21)29-16-18(14-25(29)31)28(34)36-22-6-4-5-20(15-22)30-26(32)23-12-7-17(2)13-24(23)27(30)33/h4-6,8-11,15,17-18,23-24H,3,7,12-14,16H2,1-2H3/t17-,18+,23+,24+/m1/s1.

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

[3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 490.56 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 27904457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).