N-Boc-9-azabicyclo[3.3.1]nonan-3-one

C₁₃H₂₁NO₃CAS 512822-27-4239.31 g/mol

Open in Covalent MOL file

Carbamate Ketone

Properties

Molecular formula: C₁₃H₂₁NO₃
Molar mass: 239.31 g/mol
Exact mass: 239.1521 Da
logP: 2.51Crippen estimate
Polar surface area: 46.6 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 0

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 2 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

512822-27-4

SMILES

CC(C)(C)OC(=O)N1C2CCCC1CC(=O)C2

InChIKey

YEKYAQUJESJBFI-UHFFFAOYSA-N

InChI

InChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-9-5-4-6-10(14)8-11(15)7-9/h9-10H,4-8H2,1-3H3

Weigh it out

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

Work with N-Boc-9-azabicyclo[3.3.1]nonan-3-one

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

N-Boc-nortropinone185099-67-688 % similar N-Boc-cis-2,6-diethyl-4-piperidone1003843-30-872 % similar 9-Boc-7-oxa-9-azabicyclo[3.3.1]nonan-3-one280761-97-972 % similar tert-Butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate149771-44-859 % similar 3,6-Diazabicyclo[3.1.1]heptane-6-carboxylic acid tert-butyl ester869494-16-655 % similar tert-Butyl 3-endo-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate143557-91-955 % similar rac-tert-Butyl (1R,3S,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate207405-68-355 % similar N-Boc-exo-3-aminotropane744183-20-855 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

tert-Butyl 7-oxo-2-azaspiro[3.5]nonane-2-carboxylate1363381-22-9 Salbutamol18559-94-9 tert-Butyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylate203661-69-2 (-)-Salbutamol34391-04-3 4-(2-Methylpropoxy)benzenemethanamine acetate (1:1)955997-89-4

Elsewhere

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