tert-Butyl cyanoacetate

C₇H₁₁NO₂CAS 1116-98-9141.17 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₇H₁₁NO₂
Molar mass: 141.17 g/mol
Exact mass: 141.0790 Da
Density: 1.0095 g/mL (at 21 °C)
Boiling point: 90 °C (at 10 Torr)
logP: 1.24Crippen estimate
Polar surface area: 50.1 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Identifiers

CAS number

1116-98-9

SMILES

CC(C)(C)OC(=O)CC#N

InChIKey

BFNYNEMRWHFIMR-UHFFFAOYSA-N

InChI

InChI=1S/C7H11NO2/c1-7(2,3)10-6(9)4-5-8/h4H2,1-3H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

9 names

Acetic acid, 2-cyano-, 1,1-dimethylethyl ester
Acetic acid, cyano-, tert-butyl ester
Acetic acid, cyano-, 1,1-dimethylethyl ester
1,1-Dimethylethyl cyanoacetate
Cyanoacetic acid tert-butyl ester
NSC 1072
tert-Butyl 2-cyanoacetate
tert-Butyl α-cyanoacetate
t-Butyl cyanoacetate

Work with tert-Butyl cyanoacetate

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

Methyl cyanoacetate105-34-055 % similar 1,1-Dimethylethyl (4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetate125971-94-054 % similar tert-Butyl propionate20487-40-552 % similar Ethyl cyanoacetate105-56-652 % similar tert-Butyl chloroacetate107-59-550 % similar 1-Methylethyl 2-cyanoacetate13361-30-350 % similar tert-Butyl bromoacetate5292-43-350 % similar 2-Methoxyethyl cyanoacetate10258-54-548 % similar

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

Same formula

4,4-Dimethyl-2,6-piperidinedione1123-40-6 5,5-Dimethylpiperidine-2,4-dione118263-81-3 2-Methylpropyl 2-cyanoacetate13361-31-4 Ethyl 2-cyano-2-methylpropionate1572-98-1 1-Acetyl-4-piperidone32161-06-1 Arecaidine499-04-7 Acryloylmorpholine5117-12-4 Butyl cyanoacetate5459-58-5

Elsewhere

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