chempirical

tert-Butyl 3-cyano-4-oxo-1-pyrrolidine carboxylate

C10H14N2O3CAS 175463-32-8210.23 g/mol

Open in Covalent MOL file
OONON
CarbamateKetoneNitrile

Properties

Molecular formula
C10H14N2O3
Molar mass
210.23 g/mol
Exact mass
210.1004 Da
Melting point
160–161 °C
logP
0.95Crippen estimate
Polar surface area
70.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
0

Identifiers

CAS number
175463-32-8
SMILES
CC(C)(C)OC(=O)N1CC(=O)C(C#N)C1
InChIKey
RKUQLKRPWWYRIG-UHFFFAOYSA-N
InChI
InChI=1S/C10H14N2O3/c1-10(2,3)15-9(14)12-5-7(4-11)8(13)6-12/h7H,5-6H2,1-3H3

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Names and synonyms

6 names
  • 1-Pyrrolidinecarboxylic acid, 3-cyano-4-oxo-, 1,1-dimethylethyl ester
  • 1-tert-Butoxycarbonyl-4-oxopyrrolidine-3-carbonitrile
  • 1,1-Dimethylethyl 3-cyano-4-oxo-1-pyrrolidinecarboxylate
  • 1-Boc-3-cyano-4-pyrrolidinone
  • 1-Boc-4-cyanopyrrolidin-3-one
  • 1-Boc-3-cyano-4-oxopyrrolidine

Work with tert-Butyl 3-cyano-4-oxo-1-pyrrolidine carboxylate

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-(1,1-Dimethylethyl) 3-ethyl 4-oxo-1,3-pyrrolidinedicarboxylate146256-98-652 % similar 1-(tert-Butoxycarbonyl)-3-(cyanomethylene)azetidine1153949-11-149 % similar tert-Butyl 6-Oxa-3-azabicyclo(3.1.0)hexane-3-carboxylate114214-49-249 % similar tert-Butyl 3-bromoazetidine-1-carboxylate1064194-10-048 % similar tert-Butyl 3-oxoazetidine-1-carboxylate398489-26-448 % similar 1,1-Dimethylethyl 2-cyano-1-pyrrolidinecarboxylate144688-70-047 % similar 1,1-Dimethylethyl 3-fluoro-4-oxo-1-piperidinecarboxylate211108-50-847 % similar Hexahydropyrrolo[3,4-C]pyrrole-2-carboxylic acid tert-butyl ester141449-85-645 % similar

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

Elsewhere

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