[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

C21H23FN2O5 — CID 7350574

About [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (PubChem CID 7350574) has the molecular formula C21H23FN2O5 and a molecular weight of 402.42 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.

Molecular Properties

• Compound Name: [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
• PubChem CID: 7350574
• Molecular Formula: C21H23FN2O5
• Molecular Weight: 402.42 g/mol
• Exact Mass: 402.16
• IUPAC Name: [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
• SMILES: O=C(COC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NCCc1ccc(F)cc1
• InChI: InChI=1S/C21H23FN2O5/c22-15-7-5-14(6-8-15)9-11-23-18(25)13-29-19(26)10-12-24-20(27)16-3-1-2-4-17(16)21(24)28/h1-2,5-8,16-17H,3-4,9-13H2,(H,23,25)/t16-,17-/m0/s1
• InChIKey: GHSIIQYXUXRVJA-IRXDYDNUSA-N
• XLogP: 1.37
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.42
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?

The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (CID 7350574) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.

What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?

The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is O=C(COC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NCCc1ccc(F)cc1.

What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?

The InChIKey is GHSIIQYXUXRVJA-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H23FN2O5/c22-15-7-5-14(6-8-15)9-11-23-18(25)13-29-19(26)10-12-24-20(27)16-3-1-2-4-17(16)21(24)28/h1-2,5-8,16-17H,3-4,9-13H2,(H,23,25)/t16-,17-/m0/s1.

What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate has a molecular weight of 402.42 g/mol, XLogP of 1.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 7350574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).