1-cyanoethyl 4-(2-oxopyrrolidin-1-yl)benzoate

C14H14N2O3 — CID 4030036

IUPAC1-cyanoethyl 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESCC(C#N)OC(=O)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C14H14N2O3/c1-10(9-15)19-14(18)11-4-6-12(7-5-11)16-8-2-3-13(16)17/h4-7,10H,2-3,8H2,1H3
InChIKeyUVYYHVPGQXKDDM-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.88
Rot. Bonds3

About 1-cyanoethyl 4-(2-oxopyrrolidin-1-yl)benzoate

1-cyanoethyl 4-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 4030036) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-cyanoethyl 4-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name1-cyanoethyl 4-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID4030036
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name1-cyanoethyl 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESCC(C#N)OC(=O)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C14H14N2O3/c1-10(9-15)19-14(18)11-4-6-12(7-5-11)16-8-2-3-13(16)17/h4-7,10H,2-3,8H2,1H3
InChIKeyUVYYHVPGQXKDDM-UHFFFAOYSA-N
XLogP1.88
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-1-cyanoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728071
4-(2-oxopyrrolidin-1-yl)-N-propan-2-ylbenzamide
CID 6621975
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8543950
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 18274093
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8545315
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7404586
1-[4-(3-methylbutanoyl)phenyl]pyrrolidin-2-one
CID 43161134
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952771
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952921
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(2-oxopiperidin-1-yl)benzoate
CID 35204029
[(1S)-1-cyanoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204595
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 27339753

Frequently Asked Questions

What is the IUPAC name of 1-cyanoethyl 4-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of 1-cyanoethyl 4-(2-oxopyrrolidin-1-yl)benzoate (CID 4030036) is 1-cyanoethyl 4-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for 1-cyanoethyl 4-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for 1-cyanoethyl 4-(2-oxopyrrolidin-1-yl)benzoate is CC(C#N)OC(=O)c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 1-cyanoethyl 4-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is UVYYHVPGQXKDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-10(9-15)19-14(18)11-4-6-12(7-5-11)16-8-2-3-13(16)17/h4-7,10H,2-3,8H2,1H3.
What are the key properties of 1-cyanoethyl 4-(2-oxopyrrolidin-1-yl)benzoate?
1-cyanoethyl 4-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 258.28 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoethyl 4-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 4030036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).