[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate

C21H19N3O4 — CID 8727944

IUPAC[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESC[C@@H](OC(=O)c1cccc(N2CCCC2=O)c1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C21H19N3O4/c1-14(20(26)23-17-9-7-15(13-22)8-10-17)28-21(27)16-4-2-5-18(12-16)24-11-3-6-19(24)25/h2,4-5,7-10,12,14H,3,6,11H2,1H3,(H,23,26)/t14-/m1/s1
InChIKeyHMSARWOFPWYLBM-CQSZACIVSA-N
MW377.40 g/mol
LogP2.87
Rot. Bonds5

About [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 8727944) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID8727944
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESC[C@@H](OC(=O)c1cccc(N2CCCC2=O)c1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C21H19N3O4/c1-14(20(26)23-17-9-7-15(13-22)8-10-17)28-21(27)16-4-2-5-18(12-16)24-11-3-6-19(24)25/h2,4-5,7-10,12,14H,3,6,11H2,1H3,(H,23,26)/t14-/m1/s1
InChIKeyHMSARWOFPWYLBM-CQSZACIVSA-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

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 18274093
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 46609947
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9132748
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 46670091
[(1S)-1-cyanoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728071
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 55403762
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 46627474
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727915
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952771
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7404586
[(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728314
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952921

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate (CID 8727944) is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate is C[C@@H](OC(=O)c1cccc(N2CCCC2=O)c1)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is HMSARWOFPWYLBM-CQSZACIVSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-14(20(26)23-17-9-7-15(13-22)8-10-17)28-21(27)16-4-2-5-18(12-16)24-11-3-6-19(24)25/h2,4-5,7-10,12,14H,3,6,11H2,1H3,(H,23,26)/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate?
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(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 [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 8727944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).