chempirical

Potassium D-(1-ethoxycarbonylpropen-2-yl)-α-aminophenylacetate

C14H16KNO4CAS 961-69-3301.38 g/mol

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OONHO−OK+
AlkeneCarboxylic acidEsterSecondary amine

Properties

Molecular formula
C14H16KNO4
Molar mass
301.38 g/mol
Exact mass
301.0716 Da
Melting point
229–233 °C (decomposes)
logP
1.49Crippen estimate
Polar surface area
75.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
6
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
961-69-3
SMILES
CCOC(=O)C=C(C)N[C@@H](C([O-])=O)c1ccccc1.[K+]
InChIKey
HWZMIXRSXILFMS-BTQNPOSSSA-N
InChI
InChI=1S/C14H17NO4.K/c1-3-19-12(16)9-10(2)15-13(14(17)18)11-7-5-4-6-8-11;/h4-9,13,15H,3H2,1-2H3,(H,17,18);/t13-;/m1./s1

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Names and synonyms

4 names
  • Benzeneacetic acid, α-[(3-ethoxy-1-methyl-3-oxo-1-propen-1-yl)amino]-, potassium salt (1:1), (αR)-
  • Crotonic acid, 3-[(α-carboxybenzyl)amino]-, 1-ethyl ester, monopotassium salt, D-(-)-
  • Benzeneacetic acid, α-[(3-ethoxy-1-methyl-3-oxo-1-propenyl)amino]-, monopotassium salt, (R)-
  • Benzeneacetic acid, α-[(3-ethoxy-1-methyl-3-oxo-1-propenyl)amino]-, monopotassium salt, (αR)-

Work with Potassium D-(1-ethoxycarbonylpropen-2-yl)-α-aminophenylacetate

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

Potassium N-(1-methoxycarbonyl-1-propen-2-yl)-α-amino-p-hydroxyphenylacetate69416-61-161 % similar Ethyl 3-(phenylamino)-2-butenoate6287-35-055 % similar Ethyl cinnamate103-36-640 % similar Triphenylcarbethoxymethylenephosphorane1099-45-240 % similar Ethyl (2E)-4-oxo-4-phenyl-2-butenoate15121-89-838 % similar Ethyl α-chlorobenzeneacetate4773-33-537 % similar Ethyl 3,3-dimethylacrylate638-10-837 % similar (-)-Ethyl mandelate10606-72-136 % similar

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

Elsewhere

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