tert-Butyl N-methyl-N-(4-oxocyclohexyl)carbamate

C₁₂H₂₁NO₃CAS 400899-84-5227.30 g/mol

Open in Covalent MOL file

Carbamate Ketone

Properties

Molecular formula: C₁₂H₂₁NO₃
Molar mass: 227.30 g/mol
Exact mass: 227.1521 Da
logP: 2.37Crippen estimate
Polar surface area: 46.6 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

400899-84-5

SMILES

CN(C(=O)OC(C)(C)C)C1CCC(=O)CC1

InChIKey

JAMGILZSPQRPBH-UHFFFAOYSA-N

InChI

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

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 4.22 (quint, J = 7.0 Hz, 1H), 2.85 (s, 3H), 2.33 (t, J = 7.0 Hz, 4H), 2.14 (q, J = 7.0 Hz, 4H), 1.44 (s, 9H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 211.5, 156.3, 77.0, 50.1, 40.0, 34.1, 31.0, 28.7.

[M + H]+

[M + H]+ Calcd for C12H22NO3 228.1594

[M + Na]+

[M + Na]+ Calcd for C12H21NNaO3 250.1414

[M − H]−

[M − H]− Calcd for C12H20NO3 226.1449

Elemental analysis

Anal. Calcd for C12H21NO3: C, 63.41; H, 9.31; N, 6.16.

Weigh it out

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

Names and synonyms

4 names

1,1-Dimethylethyl N-methyl-N-(4-oxocyclohexyl)carbamate
Carbamic acid, N-methyl-N-(4-oxocyclohexyl)-, 1,1-dimethylethyl ester
Carbamic acid, methyl(4-oxocyclohexyl)-, 1,1-dimethylethyl ester
tert-Butyl methyl(4-oxocyclohexyl)carbamate

Work with tert-Butyl N-methyl-N-(4-oxocyclohexyl)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

4-N-Boc-4-N-methyl-aminopiperidine108612-54-069 % similar 3-Boc-3-methylaminoazatidine577777-20-962 % similar 3-(N-tert-Butoxycarbonyl-N-methylamino)pyrrolidine172478-00-162 % similar tert-Butyl N-methyl-N-(piperidin-3-yl)carbamate172478-01-257 % similar tert-Butyl methyl((3R)-piperidin-3-yl)carbamate309962-67-257 % similar tert-Butyl 4-oxopiperidine-1-carboxylate79099-07-354 % similar N-Boc-nortropinone185099-67-654 % similar Boc-N-methyl-L-alanine16948-16-651 % 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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