[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate

C21H19N3O4 — CID 9132748

IUPAC[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate
SMILESC[C@H](OC(=O)c1ccccc1N1CCCC1=O)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C21H19N3O4/c1-14(20(26)23-16-10-8-15(13-22)9-11-16)28-21(27)17-5-2-3-6-18(17)24-12-4-7-19(24)25/h2-3,5-6,8-11,14H,4,7,12H2,1H3,(H,23,26)/t14-/m0/s1
InChIKeyRGSHNBVTQKJCEX-AWEZNQCLSA-N
MW377.40 g/mol
LogP2.87
Rot. Bonds5

About [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 9132748) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID9132748
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate
SMILESC[C@H](OC(=O)c1ccccc1N1CCCC1=O)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C21H19N3O4/c1-14(20(26)23-16-10-8-15(13-22)9-11-16)28-21(27)17-5-2-3-6-18(17)24-12-4-7-19(24)25/h2-3,5-6,8-11,14H,4,7,12H2,1H3,(H,23,26)/t14-/m0/s1
InChIKeyRGSHNBVTQKJCEX-AWEZNQCLSA-N
XLogP2.87
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9132683
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9132678
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727944
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9132940
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133447
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7775371
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133350
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 18274093
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066760
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 42888803
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate
CID 7718083
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9132405

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate (CID 9132748) is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate is C[C@H](OC(=O)c1ccccc1N1CCCC1=O)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is RGSHNBVTQKJCEX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-14(20(26)23-16-10-8-15(13-22)9-11-16)28-21(27)17-5-2-3-6-18(17)24-12-4-7-19(24)25/h2-3,5-6,8-11,14H,4,7,12H2,1H3,(H,23,26)/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate?
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 377.40 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 9132748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).