tert-Butyl 4-(2-Bromoacetyl)piperidine-1-carboxylate

C₁₂H₂₀BrNO₃CAS 301221-79-4306.20 g/mol

Open in Covalent MOL file

Alkyl halide Carbamate Ketone

Properties

Molecular formula: C₁₂H₂₀BrNO₃
Molar mass: 306.20 g/mol
Exact mass: 305.0627 Da
logP: 2.60Crippen estimate
Polar surface area: 46.6 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H302+H332 Harmful if swallowed or if inhaled33.3% of notifiers
H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage33.3% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 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, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

301221-79-4

SMILES

CC(C)(C)OC(=O)N1CCC(CC1)C(=O)CBr

InChIKey

HYRSGTXIVIMOOX-UHFFFAOYSA-N

InChI

InChI=1S/C12H20BrNO3/c1-12(2,3)17-11(16)14-6-4-9(5-7-14)10(15)8-13/h9H,4-8H2,1-3H3

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Names and synonyms

1 names

2-Bromo-1-(1-boc-piperidin-4-yl)ethanone

Work with tert-Butyl 4-(2-Bromoacetyl)piperidine-1-carboxylate

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-Acetyl-piperidine-1-carboxylic acid tert-butyl ester206989-61-963 % similar tert-Butyl 4-bromopiperidine-1-carboxylate180695-79-862 % similar 1-(tert-Butoxycarbonyl)-4-piperidinecarboxylic acid174316-71-361 % similar N-Boc-piperidine-4-carboxylic acid84358-13-461 % similar 1-(tert-Butoxycarbonyl)piperidine-4-carboxamide91419-48-661 % similar tert-Butyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate479630-08-561 % similar 1-(1,1-Dimethylethyl) 4-methyl 1,4-piperidinedicarboxylate124443-68-160 % similar tert-Butyl 4-carbamothioylpiperidine-1-carboxylate214834-18-158 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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