[2-oxo-2-(2-phenylethylamino)ethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate

C21H24N2O5 — CID 24817981

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
SMILESO=C(COC(=O)CCN1C(=O)C2CC=CCC2C1=O)NCCc1ccccc1
InChIInChI=1S/C21H24N2O5/c24-18(22-12-10-15-6-2-1-3-7-15)14-28-19(25)11-13-23-20(26)16-8-4-5-9-17(16)21(23)27/h1-7,16-17H,8-14H2,(H,22,24)
InChIKeyVHQFQNQWVLNTBG-UHFFFAOYSA-N
MW384.43 g/mol
LogP1.23
Rot. Bonds8

About [2-oxo-2-(2-phenylethylamino)ethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate

[2-oxo-2-(2-phenylethylamino)ethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate (PubChem CID 24817981) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
PubChem CID24817981
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
SMILESO=C(COC(=O)CCN1C(=O)C2CC=CCC2C1=O)NCCc1ccccc1
InChIInChI=1S/C21H24N2O5/c24-18(22-12-10-15-6-2-1-3-7-15)14-28-19(25)11-13-23-20(26)16-8-4-5-9-17(16)21(23)27/h1-7,16-17H,8-14H2,(H,22,24)
InChIKeyVHQFQNQWVLNTBG-UHFFFAOYSA-N
XLogP1.23
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate (CID 24817981) is [2-oxo-2-(2-phenylethylamino)ethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate is O=C(COC(=O)CCN1C(=O)C2CC=CCC2C1=O)NCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The InChIKey is VHQFQNQWVLNTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c24-18(22-12-10-15-6-2-1-3-7-15)14-28-19(25)11-13-23-20(26)16-8-4-5-9-17(16)21(23)27/h1-7,16-17H,8-14H2,(H,22,24).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
[2-oxo-2-(2-phenylethylamino)ethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate has a molecular weight of 384.43 g/mol, XLogP of 1.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate is sourced from PubChem (CID 24817981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).