(2-oxo-2-pyrrolidin-1-ylethyl) 4-cyanobenzoate

C14H14N2O3 — CID 2407309

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)N2CCCC2)cc1
InChIInChI=1S/C14H14N2O3/c15-9-11-3-5-12(6-4-11)14(18)19-10-13(17)16-7-1-2-8-16/h3-6H,1-2,7-8,10H2
InChIKeyWHXYJGUPNHNOTL-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.34
Rot. Bonds3

About (2-oxo-2-pyrrolidin-1-ylethyl) 4-cyanobenzoate

(2-oxo-2-pyrrolidin-1-ylethyl) 4-cyanobenzoate (PubChem CID 2407309) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 4-cyanobenzoate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 4-cyanobenzoate
PubChem CID2407309
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)N2CCCC2)cc1
InChIInChI=1S/C14H14N2O3/c15-9-11-3-5-12(6-4-11)14(18)19-10-13(17)16-7-1-2-8-16/h3-6H,1-2,7-8,10H2
InChIKeyWHXYJGUPNHNOTL-UHFFFAOYSA-N
XLogP1.34
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 ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 4-cyanobenzoate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 4-cyanobenzoate (CID 2407309) is (2-oxo-2-pyrrolidin-1-ylethyl) 4-cyanobenzoate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 4-cyanobenzoate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 4-cyanobenzoate is N#Cc1ccc(C(=O)OCC(=O)N2CCCC2)cc1.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 4-cyanobenzoate?
The InChIKey is WHXYJGUPNHNOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c15-9-11-3-5-12(6-4-11)14(18)19-10-13(17)16-7-1-2-8-16/h3-6H,1-2,7-8,10H2.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 4-cyanobenzoate?
(2-oxo-2-pyrrolidin-1-ylethyl) 4-cyanobenzoate has a molecular weight of 258.28 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 4-cyanobenzoate is sourced from PubChem (CID 2407309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).