tert-Butyl 4-cyanopiperidine-1-carboxylate

C₁₁H₁₈N₂O₂CAS 91419-52-2210.28 g/mol

Open in Covalent MOL file

Carbamate Nitrile

Properties

Molecular formula: C₁₁H₁₈N₂O₂
Molar mass: 210.28 g/mol
Exact mass: 210.1368 Da
logP: 2.16Crippen estimate
Polar surface area: 53.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed92.5% of notifiers
H312 Harmful in contact with skin15.1% of notifiers
H319 Causes serious eye irritation84.9% of notifiers
H332 Harmful if inhaled15.1% of notifiers
H400 Very toxic to aquatic life79.2% of notifiers

Aggregated from 53 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P337+P317, P362+P364, P391, P501

Identifiers

CAS number

91419-52-2

SMILES

CC(C)(C)OC(=O)N1CCC(CC1)C#N

InChIKey

UQADQTBQNVARAP-UHFFFAOYSA-N

InChI

InChI=1S/C11H18N2O2/c1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13/h9H,4-7H2,1-3H3

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

Names and synonyms

1 names

1-Boc-4-cyanopiperidine

Work with tert-Butyl 4-cyanopiperidine-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

(R)-1-Boc-3-cyanopyrrolidine132945-76-783 % similar (S)-1-Boc-3-cyanopyrrolidine132945-78-983 % similar 1-Boc-3-cyanopyrrolidine476493-40-083 % similar 1-Boc-3-cyanoazetidine142253-54-172 % similar tert-Butyl 2-cyano-7-azaspiro[3.5]nonane-7-carboxylate203662-66-270 % similar 1-Boc-4-ethynylpiperidine287192-97-668 % similar tert-Butyl 4-hydroxypiperidine-1-carboxylate109384-19-261 % similar 4-Chloro-piperidine-1-carboxylic acid tert-butyl ester154874-94-961 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,6-Bis[(2-hydroxyethyl)amino]toluene149330-25-6 tert-Butyl 2-cyanopiperidine-1-carboxylate153749-89-4 N-Boc-3-cyanopiperidine91419-53-3 (S)-1-N-Boc-3-cyanopiperidine915226-39-0

Elsewhere

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