[2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate

C20H15N3O5 — CID 2597744

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@H](C(=O)OCC(=O)Nc1cccc(C#N)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H15N3O5/c1-12(23-18(25)15-7-2-3-8-16(15)19(23)26)20(27)28-11-17(24)22-14-6-4-5-13(9-14)10-21/h2-9,12H,11H2,1H3,(H,22,24)/t12-/m1/s1
InChIKeyOXOFYVVSGAANJN-GFCCVEGCSA-N
MW377.36 g/mol
LogP1.72
Rot. Bonds5

About [2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate

[2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 2597744) has the molecular formula C20H15N3O5 and a molecular weight of 377.36 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID2597744
Molecular FormulaC20H15N3O5
Molecular Weight377.36 g/mol
Exact Mass377.10
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@H](C(=O)OCC(=O)Nc1cccc(C#N)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H15N3O5/c1-12(23-18(25)15-7-2-3-8-16(15)19(23)26)20(27)28-11-17(24)22-14-6-4-5-13(9-14)10-21/h2-9,12H,11H2,1H3,(H,22,24)/t12-/m1/s1
InChIKeyOXOFYVVSGAANJN-GFCCVEGCSA-N
XLogP1.72
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572548
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782584
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 42963511
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533952
[2-(4-tert-butylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2453898
[2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597640
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806663
[2-oxo-2-(4-phenoxyanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2346308
[2-(3-cyanoanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 7772994
[2-(3-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227987
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597820
[2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133370

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 2597744) is [2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate is C[C@H](C(=O)OCC(=O)Nc1cccc(C#N)c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is OXOFYVVSGAANJN-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H15N3O5/c1-12(23-18(25)15-7-2-3-8-16(15)19(23)26)20(27)28-11-17(24)22-14-6-4-5-13(9-14)10-21/h2-9,12H,11H2,1H3,(H,22,24)/t12-/m1/s1.
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
[2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 377.36 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 2597744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).