3-Bromo-4-oxo-piperidine-1-carboxylic acid tert-butyl ester

C₁₀H₁₆BrNO₃CAS 188869-05-8278.15 g/mol

Open in Covalent MOL file

Alkyl halide Carbamate Ketone

Properties

Molecular formula: C₁₀H₁₆BrNO₃
Molar mass: 278.15 g/mol
Exact mass: 277.0314 Da
logP: 1.96Crippen estimate
Polar surface area: 46.6 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 0

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled50% of notifiers
H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation75% 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

188869-05-8

SMILES

CC(C)(C)OC(=O)N1CCC(=O)C(C1)Br

InChIKey

RGWGRRBHQUREDE-UHFFFAOYSA-N

InChI

InChI=1S/C10H16BrNO3/c1-10(2,3)15-9(14)12-5-4-8(13)7(11)6-12/h7H,4-6H2,1-3H3

Weigh it out

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Names and synonyms

1 names

1-tert-Butyloxycarbonyl-3-bromo-4-oxopiperidine

Work with 3-Bromo-4-oxo-piperidine-1-carboxylic acid tert-butyl ester

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

tert-Butyl 3-methyl-4-oxopiperidine-1-carboxylate181269-69-268 % similar tert-Butyl 3-fluoro-4-oxopiperidine-1-carboxylate211108-50-866 % similar tert-Butyl 3-cyano-4-oxopiperidine-1-carboxylate914988-10-661 % similar 1-tert-Butyl 3-methyl 4-oxopiperidine-1,3-dicarboxylate161491-24-360 % similar 3-Bromo-pyrrolidine-1-carboxylic acid tert-butyl ester939793-16-559 % similar 1-(1,1-Dimethylethyl) 3-ethyl 4-oxo-1,3-piperidinedicarboxylate98977-34-557 % similar tert-Butyl 3-bromoazetidine-1-carboxylate1064194-10-056 % similar tert-Butyl 4-oxopiperidine-1-carboxylate79099-07-354 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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