[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

C23H23N3O4 — CID 8954614

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(CC#N)cc3)CC2=O)cc1
InChIInChI=1S/C23H23N3O4/c1-2-16-5-9-20(10-6-16)26-14-18(13-22(26)28)23(29)30-15-21(27)25-19-7-3-17(4-8-19)11-12-24/h3-10,18H,2,11,13-15H2,1H3,(H,25,27)/t18-/m1/s1
InChIKeyHHQJJGGDVSQQLF-GOSISDBHSA-N
MW405.45 g/mol
LogP2.85
Rot. Bonds7

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 8954614) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID8954614
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(CC#N)cc3)CC2=O)cc1
InChIInChI=1S/C23H23N3O4/c1-2-16-5-9-20(10-6-16)26-14-18(13-22(26)28)23(29)30-15-21(27)25-19-7-3-17(4-8-19)11-12-24/h3-10,18H,2,11,13-15H2,1H3,(H,25,27)/t18-/m1/s1
InChIKeyHHQJJGGDVSQQLF-GOSISDBHSA-N
XLogP2.85
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-ethylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 15998965
[2-(4-ethylanilino)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3152277
[2-(4-ethylanilino)-2-oxoethyl] (3S)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate
CID 1079931
[2-(methylamino)-2-oxoethyl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524633
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1084072
[2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871546
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524636
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 16600429
[2-(4-ethylanilino)-2-oxoethyl] (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9170741
[2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7501170
[2-(4-chloroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4803318
[2-(ethylcarbamoylamino)-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871489

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 8954614) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is CCc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(CC#N)cc3)CC2=O)cc1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is HHQJJGGDVSQQLF-GOSISDBHSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-2-16-5-9-20(10-6-16)26-14-18(13-22(26)28)23(29)30-15-21(27)25-19-7-3-17(4-8-19)11-12-24/h3-10,18H,2,11,13-15H2,1H3,(H,25,27)/t18-/m1/s1.
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8954614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).