chempirical

4-Acetyl-piperidine-1-carboxylic acid tert-butyl ester

C12H21NO3CAS 206989-61-9227.30 g/mol

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ONOO
CarbamateKetone

Properties

Molecular formula
C12H21NO3
Molar mass
227.30 g/mol
Exact mass
227.1521 Da
logP
2.22Crippen estimate
Polar surface area
46.6 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Hazards

Danger
Acute Toxic (GHS06)Irritant (GHS07)

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
206989-61-9
SMILES
CC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey
HNVBBNZWMSTMAZ-UHFFFAOYSA-N
InChI
InChI=1S/C12H21NO3/c1-9(14)10-5-7-13(8-6-10)11(15)16-12(2,3)4/h10H,5-8H2,1-4H3

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Names and synonyms

9 names
  • 1-Piperidinecarboxylic acid, 4-acetyl-, 1,1-dimethylethyl ester
  • 1-tert-Butoxycarbonyl-4-acetylpiperidine
  • 4-Acetyl-1-(tert-butoxycarbonyl)piperidine
  • N-tert-Butoxycarbonyl-4-acetylpiperidine
  • tert-Butyl 4-acetyl-1-piperidinecarboxylate
  • 4-Acetylpiperidine-1-carboxylic acid tert-butyl ester
  • 1,1-Dimethylethyl 4-acetyl-1-piperidinecarboxylate
  • 1-[1-(tert-Butoxycarbonyl)piperidin-4-yl]ethanone
  • 1-Boc-4-acetylpiperidine

Work with 4-Acetyl-piperidine-1-carboxylic acid tert-butyl 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

1,1-Dimethylethyl 3-acetyl-1-azetidinecarboxylate870089-49-971 % similar 3-Acetyl-piperidine-1-carboxylic acid tert-butyl ester858643-92-271 % similar 1-(tert-Butoxycarbonyl)-4-piperidinecarboxylic acid174316-71-366 % similar N-Boc-piperidine-4-carboxylic acid84358-13-466 % similar 1-(tert-Butoxycarbonyl)piperidine-4-carboxamide91419-48-666 % similar 1-(1,1-Dimethylethyl) 4-methyl 1,4-piperidinedicarboxylate124443-68-164 % similar tert-Butyl 4-carbamothioylpiperidine-1-carboxylate214834-18-163 % similar tert-Butyl 4-(2-Bromoacetyl)piperidine-1-carboxylate301221-79-463 % similar

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

Same formula

tert-Butyl 2-oxa-6-azaspiro[3.5]nonane-6-carboxylate1245816-29-8 tert-Butyl 3-endo-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate143557-91-9 rac-tert-Butyl N-[(1r,4r)-4-formylcyclohexyl]carbamate181308-57-6 1-Boc-4-formyl-4-methyl-piperidine189442-92-0 7-Boc-2-oxa-7-azaspiro[3.5]nonane240401-27-8 1-(tert-Butoxycarbonyl)-3,3-dimethyl-4-oxopiperidine324769-06-4 tert-Butyl 2,2-dimethyl-4-oxopiperidine-1-carboxylate346593-03-1 1,1-Dimethylethyl N-methyl-N-(4-oxocyclohexyl)carbamate400899-84-5

Elsewhere

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