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

C₁₂H₂₁NO₃CAS 181308-57-6227.30 g/mol

Open in Covalent MOL file

Aldehyde Carbamate

Properties

Molecular formula: C₁₂H₂₁NO₃
Molar mass: 227.30 g/mol
Exact mass: 227.1521 Da
logP: 2.27Crippen estimate
Polar surface area: 55.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H400 Very toxic to aquatic life33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, P501

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)

Weigh it out

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

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

Boc-trans-4-aminocyclohexanol111300-06-263 % similar tert-Butyl cis-4-hydroxycyclohexylcarbamate167081-25-663 % similar Cis tert-Butyl 4-aminocyclohexylcarbamate177906-48-863 % similar 4-N-Boc-amino-cyclohexanol224309-64-263 % similar Cis tert-Butyl 4-aminocyclohexylcarbamate247570-24-763 % similar exo-3-Boc-aminotropane132234-68-561 % similar tert-Butyl N-(4-oxocyclohexyl)carbamate179321-49-461 % similar tert-Butyl trans-(4-hydroxymethyl)cyclohexylcarbamate239074-29-460 % 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 4-Acetyl-piperidine-1-carboxylic acid tert-butyl ester206989-61-9 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 tert-Butyl N-methyl-N-(4-oxocyclohexyl)carbamate400899-84-5

Elsewhere

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