ethyl 4-(3-ethyl-2-pyridinyl)-4-oxobutanoate

C13H17NO3 — CID 82741416

IUPACethyl 4-(3-ethyl-2-pyridinyl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1ncccc1CC
InChIInChI=1S/C13H17NO3/c1-3-10-6-5-9-14-13(10)11(15)7-8-12(16)17-4-2/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyBAKXWKVFKYKYBU-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.17
Rot. Bonds6

About ethyl 4-(3-ethyl-2-pyridinyl)-4-oxobutanoate

ethyl 4-(3-ethyl-2-pyridinyl)-4-oxobutanoate (PubChem CID 82741416) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl 4-(3-ethyl-2-pyridinyl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(3-ethyl-2-pyridinyl)-4-oxobutanoate
PubChem CID82741416
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl 4-(3-ethyl-2-pyridinyl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1ncccc1CC
InChIInChI=1S/C13H17NO3/c1-3-10-6-5-9-14-13(10)11(15)7-8-12(16)17-4-2/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyBAKXWKVFKYKYBU-UHFFFAOYSA-N
XLogP2.17
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-isoquinolin-1-yl-4-oxobutanoate
CID 66324026
1-(3-ethyl-2-pyridinyl)-4,4-dimethylpentan-1-one
CID 82730843
1-(3-ethyl-2-pyridinyl)octan-1-one
CID 82730570
1-(3-ethyl-2-pyridinyl)-5,5,5-trifluoropentan-1-one
CID 82729556
ethyl 2-[2-(difluoromethyl)-3-pyridinyl]acetate
CID 134663371
ethyl 4-[(3-hydroxypyridine-2-carbonyl)amino]butanoate
CID 62734876
1-(3-ethyl-2-pyridinyl)-2-methylpropan-1-one
CID 82730826
acetic acid;3-ethylpyridine-2-carboxylic acid
CID 118035690
ethyl 3-fluoropyridine-2-carboxylate
CID 46311381
ethyl 2-quinolin-8-ylacetate
CID 52562898
ethyl 4-[(3-aminopyridine-2-carbonyl)amino]butanoate
CID 104742417
ethyl 4-oxo-4-(2-piperazin-1-yl-3-pyridinyl)butanoate
CID 59511269

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-ethyl-2-pyridinyl)-4-oxobutanoate?
The IUPAC name of ethyl 4-(3-ethyl-2-pyridinyl)-4-oxobutanoate (CID 82741416) is ethyl 4-(3-ethyl-2-pyridinyl)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(3-ethyl-2-pyridinyl)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(3-ethyl-2-pyridinyl)-4-oxobutanoate is CCOC(=O)CCC(=O)c1ncccc1CC.
What is the InChIKey of ethyl 4-(3-ethyl-2-pyridinyl)-4-oxobutanoate?
The InChIKey is BAKXWKVFKYKYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-10-6-5-9-14-13(10)11(15)7-8-12(16)17-4-2/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of ethyl 4-(3-ethyl-2-pyridinyl)-4-oxobutanoate?
ethyl 4-(3-ethyl-2-pyridinyl)-4-oxobutanoate has a molecular weight of 235.28 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-ethyl-2-pyridinyl)-4-oxobutanoate is sourced from PubChem (CID 82741416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).