ethyl 4-cyano-5-(6-oxo-1H-pyridin-3-yl)pyrrolidine-2-carboxylate

C13H15N3O3 — CID 142499073

IUPACethyl 4-cyano-5-(6-oxo-1H-pyridin-3-yl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CC(C#N)C(c2ccc(=O)[nH]c2)N1
InChIInChI=1S/C13H15N3O3/c1-2-19-13(18)10-5-9(6-14)12(16-10)8-3-4-11(17)15-7-8/h3-4,7,9-10,12,16H,2,5H2,1H3,(H,15,17)
InChIKeyQKFFZTBKZVSGJM-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.48
Rot. Bonds3

About ethyl 4-cyano-5-(6-oxo-1H-pyridin-3-yl)pyrrolidine-2-carboxylate

ethyl 4-cyano-5-(6-oxo-1H-pyridin-3-yl)pyrrolidine-2-carboxylate (PubChem CID 142499073) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl 4-cyano-5-(6-oxo-1H-pyridin-3-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-(6-oxo-1H-pyridin-3-yl)pyrrolidine-2-carboxylate
PubChem CID142499073
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Nameethyl 4-cyano-5-(6-oxo-1H-pyridin-3-yl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CC(C#N)C(c2ccc(=O)[nH]c2)N1
InChIInChI=1S/C13H15N3O3/c1-2-19-13(18)10-5-9(6-14)12(16-10)8-3-4-11(17)15-7-8/h3-4,7,9-10,12,16H,2,5H2,1H3,(H,15,17)
InChIKeyQKFFZTBKZVSGJM-UHFFFAOYSA-N
XLogP0.48
TPSA94.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-cyano-5-(6-oxo-1H-pyridin-3-yl)pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-(6-oxo-1H-pyridin-3-yl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-(6-oxo-1H-pyridin-3-yl)pyrrolidine-2-carboxylate (CID 142499073) is ethyl 4-cyano-5-(6-oxo-1H-pyridin-3-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-(6-oxo-1H-pyridin-3-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-(6-oxo-1H-pyridin-3-yl)pyrrolidine-2-carboxylate is CCOC(=O)C1CC(C#N)C(c2ccc(=O)[nH]c2)N1.
What is the InChIKey of ethyl 4-cyano-5-(6-oxo-1H-pyridin-3-yl)pyrrolidine-2-carboxylate?
The InChIKey is QKFFZTBKZVSGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-2-19-13(18)10-5-9(6-14)12(16-10)8-3-4-11(17)15-7-8/h3-4,7,9-10,12,16H,2,5H2,1H3,(H,15,17).
What are the key properties of ethyl 4-cyano-5-(6-oxo-1H-pyridin-3-yl)pyrrolidine-2-carboxylate?
ethyl 4-cyano-5-(6-oxo-1H-pyridin-3-yl)pyrrolidine-2-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-(6-oxo-1H-pyridin-3-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 142499073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).