chempirical

Ethyl 3-(4-pyridyl)-3-oxopropionate

C10H11NO3CAS 26377-17-3193.20 g/mol

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Properties

Molecular formula
C10H11NO3
Molar mass
193.20 g/mol
Exact mass
193.0739 Da
Melting point
162 °C
Boiling point
80–82 °C (at 0.03 Torr)
logP
1.22Crippen estimate
Polar surface area
56.3 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
4

Identifiers

CAS number
26377-17-3
SMILES
CCOC(=O)CC(=O)c1ccncc1
InChIKey
PCJNYGPKMQQCPX-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO3/c1-2-14-10(13)7-9(12)8-3-5-11-6-4-8/h3-6H,2,7H2,1H3

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Names and synonyms

12 names
  • 4-Pyridinepropanoic acid, β-oxo-, ethyl ester
  • 4-Pyridinepropionic acid, β-oxo-, ethyl ester
  • Isonicotinoylacetic acid ethyl ester
  • Ethyl isonicotinoylacetate
  • 3-Oxo-3-pyridin-4-ylpropionic acid ethyl ester
  • Ethyl 3-oxo-3-(4-pyridyl)propionate
  • Ethyl β-oxo-4-pyridinepropanoate
  • Ethyl 3-oxo-3-(4-pyridinyl)propanoate
  • Ethyl 3-(pyridin-4-yl)-3-oxopropionate
  • 3-Oxo-3-(pyridin-4-yl)propanoic acid ethyl ester
  • Ethyl 3-(pyridin-4-yl)-3-oxopropanoate
  • Ethyl 3-oxo-3-(4-pyridyl)propanoate

Work with Ethyl 3-(4-pyridyl)-3-oxopropionate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 4-fluoro-β-oxobenzenepropanoate1999-00-466 % similar Ethyl 4-bromo-β-oxobenzenepropanoate26510-95-266 % similar Ethyl 3-(4-methoxyphenyl)-3-oxopropanoate2881-83-664 % similar Ethyl 3-(4-tert-butylphenyl)-3-oxopropanoate101498-88-863 % similar Ethyl 3-oxo-3-(4-(trifluoromethyl)phenyl)propanoate106263-53-061 % similar Ethyl 4-pyridineacetate54401-85-359 % similar Ethyl isonicotinate1570-45-258 % similar Ethyl (4-nitrobenzoyl)acetate838-57-358 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

N-Benzoyl-dl-alanine1205-02-3 Methyl 4-((hydroxyimino)methyl)-2-methylbenzoate1261169-50-9 (3S)-7-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid128502-56-7 N-Formyl-L-phenylalanine13200-85-6 Ethyl oxanilate1457-85-8 N-Acetyl-dl-phenylglycine15962-46-6 Actarit18699-02-0 3,4,5-Trimethoxybenzonitrile1885-35-4

Elsewhere

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