chempirical

Diethyl acetamidomalonate

C9H15NO5CAS 1068-90-2217.22 g/mol

Open in Covalent MOL file
OONHOOO
Ester

Properties

Molecular formula
C9H15NO5
Molar mass
217.22 g/mol
Exact mass
217.0950 Da
Melting point
95–96 °C
Boiling point
185 °C (at 20 Torr)
logP
0.46Crippen estimate
Polar surface area
85.2 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
5

Hazards

Warning
Irritant (GHS07)

Aggregated from 20 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
1068-90-2
SMILES
CCOC(=O)C(N=C(C)O)C(=O)OCC
InChIKey
ISOLMABRZPQKOV-UHFFFAOYSA-N
InChI
InChI=1S/C9H15NO5/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2/h7H,4-5H2,1-3H3,(H,10,11)

Weigh it out

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Names and synonyms

18 names · show all
  • Propanedioic acid, 2-(acetylamino)-, 1,3-diethyl ester
  • Malonic acid, acetamido-, diethyl ester
  • Propanedioic acid, (acetylamino)-, diethyl ester
  • Acetamidomalonic acid diethyl ester
  • Diethyl (acetylamino)malonate
  • Diethyl 2-acetamidomalonate
  • Diethyl (N-acetylamino)malonate
  • Diethyl α-(acetylamino)malonate
  • (Acetylamino)malonic acid diethyl ester
  • 2-(Acetylamino)propanedioic acid diethyl ester
  • Diethyl 2-acetylaminomalonate
  • NSC 7645
  • 2-Acetylamino-malonic acid diethyl ester
  • (Acetylamino)propanedioic acid diethyl ester
  • Diethyl 2-(acetylamino)propanedioate
  • Diethyl 2-(acetamido)propanedioate
  • 1,3-Diethyl 2-acetamidopropanedioate
  • Diethyl acetoamidomalonate

Reactions

Work with Diethyl acetamidomalonate

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 2-(acetylamino)-2-cyanoacetate4977-62-263 % similar N-Acetyl-L-tyrosine ethyl ester840-97-153 % similar 1,3-Diethyl 2-(formylamino)propanedioate6326-44-953 % similar L-Pyroglutamic acid ethyl ester7149-65-749 % similar Ethyl acetamidoacetate1906-82-749 % similar (-)-Diethyl tartrate13811-71-748 % similar 2-(Acetylamino)butanoic acid7211-57-647 % similar N-Acetyl-L-tryptophan ethyl ester2382-80-146 % similar

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

Elsewhere

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