chempirical

rac-tert-Butyl N-[(1r,4r)-4-formylcyclohexyl]carbamate

C12H21NO3CAS 181308-57-6227.30 g/mol

Open in Covalent MOL file
OOHNO
AldehydeCarbamate

Properties

Molecular formula
C12H21NO3
Molar mass
227.30 g/mol
Exact mass
227.1521 Da
logP
2.27Crippen estimate
Polar surface area
55.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
181308-57-6
SMILES
CC(C)(C)OC(=O)NC1CCC(CC1)C=O
InChIKey
GPDBIGSFXXKWQR-UHFFFAOYSA-N
InChI
InChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-10-6-4-9(8-14)5-7-10/h8-10H,4-7H2,1-3H3,(H,13,15)

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Names and synonyms

1 names
  • tert-Butyl trans-4-formylcyclohexylcarbamate

Work with rac-tert-Butyl N-[(1r,4r)-4-formylcyclohexyl]carbamate

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

exo-3-Boc-aminotropane132234-68-561 % similar Methyl cis-4-(boc-amino)cyclohexanecarboxylate146307-51-957 % similar Boc-1,4-trans-acha-oh189153-10-456 % similar (S)-3-(Boc-amino)pyrrolidine122536-76-955 % similar (S)-(-)-2-(Boc-amino)-1,4-butanediol128427-10-152 % similar (S)-tert-Butyl (1-hydroxypent-4-en-2-yl)carbamate116613-81-149 % similar (1r,3r)-3-(((tert-Butoxy)carbonyl)amino)cyclobutane-1-carboxylic acid1008773-79-249 % similar tert-Butyl ((1R,2S)-2-fluorocyclopropyl)carbamate127199-16-049 % 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 1-Boc-4-formyl-4-methyl-piperidine189442-92-0 1-tert-Butoxycarbonyl-4-acetylpiperidine206989-61-9 1,1-Dimethylethyl 2-oxa-7-azaspiro[3.5]nonane-7-carboxylate240401-27-8 1,1-Dimethylethyl N-methyl-N-(4-oxocyclohexyl)carbamate400899-84-5

Elsewhere

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