3-Cyano-1,1-propanedicarboxylic acid diethyl ester

C10H15NO4CAS 17216-62-5213.23 g/mol

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EsterNitrile

Properties

Molecular formula
C10H15NO4
Molar mass
213.23 g/mol
Exact mass
213.1001 Da
Density
1.0881 g/mL (at 20 °C)
Boiling point
175–180 °C (at 25 Torr)
logP
1.03Crippen estimate
Polar surface area
76.4 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
6

Hazards

Warning
Irritant (GHS07)

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number
17216-62-5
SMILES
CCOC(=O)C(CCC#N)C(=O)OCC
InChIKey
YJJLOESDBPRZIP-UHFFFAOYSA-N
InChI
InChI=1S/C10H15NO4/c1-3-14-9(12)8(6-5-7-11)10(13)15-4-2/h8H,3-6H2,1-2H3

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Names and synonyms

7 names
  • Propanedioic acid, 2-(2-cyanoethyl)-, 1,3-diethyl ester
  • Malonic acid, (2-cyanoethyl)-, diethyl ester
  • Propanedioic acid, (2-cyanoethyl)-, diethyl ester
  • Diethyl (2-cyanoethyl)malonate
  • Diethyl 2-(2-cyanoethyl)propanedioate
  • Diethyl 2-(2-cyanoethyl)malonate
  • 1,3-Diethyl 2-(2-cyanoethyl)propanedioate

Work with 3-Cyano-1,1-propanedicarboxylic acid diethyl ester

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

Propylmalonic acid diethyl ester2163-48-659 % similar 1,3-Diethyl 2-butylpropanedioate133-08-456 % similar Diethyl isoamylmalonate5398-08-356 % similar Ethyl 2,3-dicyanopropionate40497-11-856 % similar 1,3-Diethyl 2-ethylpropanedioate133-13-153 % similar Diethyl (3-chloropropyl)malonate18719-43-253 % similar 1,3-Diethyl 2-(2-phenylethyl)propanedioate6628-68-853 % similar Diethyl isobutylmalonate10203-58-450 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Boc-3,4-dehydro-pro-oh51154-06-4 (R)-N-Boc-propargylglycine63039-46-3 tert-Butyl 2,4-dioxopiperidine-1-carboxylate845267-78-9

Elsewhere

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