tert-Butyl (4-oxocyclohexyl) methylcarbamate

C₁₂H₂₁NO₃CAS 809273-70-9227.30 g/mol

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Carbamate Ketone

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

H302 Harmful if swallowed25% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

809273-70-9

SMILES

CC(C)(C)OC(=O)NCC1CCC(=O)CC1

InChIKey

KYOXDOGUXCYNAW-UHFFFAOYSA-N

InChI

InChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-8-9-4-6-10(14)7-5-9/h9H,4-8H2,1-3H3,(H,13,15)

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

Names and synonyms

1 names

4-(Aminomethyl)cyclohexanone, N-BOC protected

Work with tert-Butyl (4-oxocyclohexyl) methylcarbamate

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

4-(Boc-aminomethyl)piperidine135632-53-071 % similar trans-4-(Boc-aminomethyl)-cyclohexanemethanamine166168-16-766 % similar tert-Butyl N-(azetidin-3-ylmethyl)carbamate91188-15-766 % similar 3-Boc-aminomethylpyrrolidine149366-79-065 % similar (S)-3-N-Boc-aminomethyl pyrrolidine173340-26-665 % similar tert-Butyl N-(4-oxocyclohexyl)carbamate179321-49-462 % similar (1r,4r)-4-((((tert-Butoxy)carbonyl)amino)methyl)cyclohexane-1-carboxylic acid162046-58-461 % similar Boc-tranexamic acid27687-14-561 % 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 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

Elsewhere

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