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

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Related Compounds

2-O-ethyl 4-O-methyl (2S,4S,5R)-5-(4-methylphenyl)pyrrolidine-2,4-dicarboxylate
CID 102082922
ethyl (2S,4S,5R)-4-acetyl-5-phenylpyrrolidine-2-carboxylate
CID 102082926
ethyl (2S,4S,5S)-4-nitro-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 15468539
4-O-tert-butyl 2-O-ethyl (2R,4R,5S)-5-(furan-2-yl)pyrrolidine-2,4-dicarboxylate
CID 30772136
trans-ethyl (1R,2R)-2-(6-oxo-1H-pyrazin-3-yl)cyclopropane-1-carboxylate
CID 142405041
ethyl (2R,5R)-5-(4-fluorophenyl)pyrrolidine-2-carboxylate
CID 131868991
diethyl pyrrolidine-2,5-dicarboxylate
CID 13228037
ethyl (2S,4S,5S)-4-cyano-5-(6-methoxy-3-pyridinyl)-4-methylpyrrolidine-2-carboxylate
CID 137361918
2-O-ethyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-5-(4-cyanophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 135014587
ethyl (4R)-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 12748111
ethyl (2S,4S)-4-phenylpyrrolidine-2-carboxylate
CID 153349946
trans-ethyl (1R,2S)-2-cyanocyclohexane-1-carboxylate
CID 71407745

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).