[2-oxo-2-(N-prop-2-enylanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate

C22H20N2O5 — CID 8569937

IUPAC[2-oxo-2-(N-prop-2-enylanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC=CCN(C(=O)COC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C22H20N2O5/c1-3-13-23(16-9-5-4-6-10-16)19(25)14-29-22(28)15(2)24-20(26)17-11-7-8-12-18(17)21(24)27/h3-12,15H,1,13-14H2,2H3/t15-/m1/s1
InChIKeyOWCSZWXZGMRAMD-OAHLLOKOSA-N
MW392.41 g/mol
LogP2.43
Rot. Bonds7

About [2-oxo-2-(N-prop-2-enylanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate

[2-oxo-2-(N-prop-2-enylanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 8569937) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is [2-oxo-2-(N-prop-2-enylanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(N-prop-2-enylanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID8569937
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name[2-oxo-2-(N-prop-2-enylanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC=CCN(C(=O)COC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C22H20N2O5/c1-3-13-23(16-9-5-4-6-10-16)19(25)14-29-22(28)15(2)24-20(26)17-11-7-8-12-18(17)21(24)27/h3-12,15H,1,13-14H2,2H3/t15-/m1/s1
InChIKeyOWCSZWXZGMRAMD-OAHLLOKOSA-N
XLogP2.43
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.43
H-Bond Donors ≤ 50
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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Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2391654
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597192
2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 42970136
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 695300
[2-[benzyl(ethyl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926796
[2-(N-methylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 51424214
ethenyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 693846
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 55318356
cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597534
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 46788851
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
CID 55324923
(2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2360486

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(N-prop-2-enylanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-oxo-2-(N-prop-2-enylanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 8569937) is [2-oxo-2-(N-prop-2-enylanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-oxo-2-(N-prop-2-enylanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-oxo-2-(N-prop-2-enylanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate is C=CCN(C(=O)COC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O)c1ccccc1.
What is the InChIKey of [2-oxo-2-(N-prop-2-enylanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is OWCSZWXZGMRAMD-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-3-13-23(16-9-5-4-6-10-16)19(25)14-29-22(28)15(2)24-20(26)17-11-7-8-12-18(17)21(24)27/h3-12,15H,1,13-14H2,2H3/t15-/m1/s1.
What are the key properties of [2-oxo-2-(N-prop-2-enylanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
[2-oxo-2-(N-prop-2-enylanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 392.41 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(N-prop-2-enylanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 8569937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).