T-Butyl isocyanoacetate

C7H11NO2CAS 2769-72-4141.17 g/mol

Open in Covalent MOL file
OON+C−
Ester

Properties

Molecular formula
C7H11NO2
Molar mass
141.17 g/mol
Exact mass
141.0790 Da
logP
1.25Crippen estimate
Polar surface area
30.7 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P301+P317, P304+P340, P317, P330, P501

Identifiers

CAS number
2769-72-4
SMILES
CC(C)(C)OC(=O)C[N+]#[C-]
InChIKey
IQSYKHVFMYGJER-UHFFFAOYSA-N
InChI
InChI=1S/C7H11NO2/c1-7(2,3)10-6(9)5-8-4/h5H2,1-3H3

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Names and synonyms

1 names
  • tert-Butyl isocyanoacetate

Work with T-Butyl isocyanoacetate

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

1,3-Bis(1,1-dimethylethyl) propanedioate541-16-256 % similar Methyl isocyanoacetate39687-95-155 % similar tert-Butyl propionate20487-40-552 % similar Ethyl isocyanoacetate2999-46-452 % similar tert-Butyl chloroacetate107-59-550 % similar tert-Butyl 2-hydroxyacetate50595-15-850 % similar tert-Butyl bromoacetate5292-43-350 % similar GLYCINE t-BUTYL ESTER6456-74-250 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

tert-Butyl cyanoacetate1116-98-9 4,4-Dimethylpiperidine-2,6-dione1123-40-6 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

Elsewhere

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