chempirical

1-(tert-Butoxycarbonyl)imidazole

C8H12N2O2CAS 49761-82-2168.20 g/mol

Open in Covalent MOL file
OONN

Properties

Molecular formula
C8H12N2O2
Molar mass
168.20 g/mol
Exact mass
168.0899 Da
Melting point
45–47.5 °C
logP
1.67Crippen estimate
Polar surface area
44.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
0

Identifiers

CAS number
49761-82-2
SMILES
CC(C)(C)OC(=O)n1ccnc1
InChIKey
MTBKGWHHOBJMHJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2O2/c1-8(2,3)12-7(11)10-5-4-9-6-10/h4-6H,1-3H3

Weigh it out

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

Names and synonyms

6 names
  • 1H-Imidazole-1-carboxylic acid, 1,1-dimethylethyl ester
  • Imidazole-1-carboxylic acid, tert-butyl ester
  • tert-Butyl imidazole-1-carboxylate
  • tert-Butyl 1H-imidazole-1-carboxylate
  • 1-Boc-imidazole
  • 1,1-Dimethylethyl 1H-imidazole-1-carboxylate

Work with 1-(tert-Butoxycarbonyl)imidazole

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-Dimethylethyl 1H-1,2,4-triazole-1-carboxylate41864-24-851 % similar 1-(1H-Imidazol-1-yl)ethanone2466-76-447 % similar 1-(Trifluoroacetyl)imidazole1546-79-843 % similar 2,2,3,3,3-Pentafluoro-1-(1H-imidazol-1-yl)-1-propanone71735-32-540 % similar 1-Boc-4-bromopyrazole1150271-23-040 % similar Thiocarbonyldiimidazole6160-65-238 % similar 1H-Imidazol-1-ylphenylmethanone10364-94-038 % similar N-(Heptafluorobutyryl)imidazole32477-35-337 % similar

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

Same formula

1-Methyl-3-propyl-1H-pyrazole-5-carboxylic acid139755-99-0 1,3-Diazaspiro[4.5]decane-2,4-dione702-62-5 Hexamethylene diisocyanate822-06-0

Elsewhere

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