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

C27H26N2O5 — CID 51706724

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

[3-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 51706724) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is [3-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [3-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 51706724
• Molecular Formula: C27H26N2O5
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.18
• IUPAC Name: [3-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
• SMILES: Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H](CC=C[C@@H]5C)C4=O)c3)CC2=O)c1
• InChI: InChI=1S/C27H26N2O5/c1-16-6-3-8-19(12-16)28-15-18(13-23(28)30)27(33)34-21-10-5-9-20(14-21)29-25(31)22-11-4-7-17(2)24(22)26(29)32/h3-10,12,14,17-18,22,24H,11,13,15H2,1-2H3/t17-,18+,22-,24-/m0/s1
• InChIKey: DLUITBVSGBNKDB-OSOIDXKESA-N
• XLogP: 3.66
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.51
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [3-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 51706724) is [3-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

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

The canonical SMILES for [3-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H](CC=C[C@@H]5C)C4=O)c3)CC2=O)c1.

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

The InChIKey is DLUITBVSGBNKDB-OSOIDXKESA-N. The full InChI is InChI=1S/C27H26N2O5/c1-16-6-3-8-19(12-16)28-15-18(13-23(28)30)27(33)34-21-10-5-9-20(14-21)29-25(31)22-11-4-7-17(2)24(22)26(29)32/h3-10,12,14,17-18,22,24H,11,13,15H2,1-2H3/t17-,18+,22-,24-/m0/s1.

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

[3-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 458.51 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 51706724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).