tert-Butyl 4-cyano-4-methylpiperidine-1-carboxylate

C₁₂H₂₀N₂O₂CAS 530115-96-9224.30 g/mol

Open in Covalent MOL file

Carbamate Nitrile

Properties

Molecular formula: C₁₂H₂₀N₂O₂
Molar mass: 224.30 g/mol
Exact mass: 224.1525 Da
logP: 2.55Crippen estimate
Polar surface area: 53.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

530115-96-9

SMILES

CC1(CCN(CC1)C(=O)OC(C)(C)C)C#N

InChIKey

VREJUXWEWOVHHU-UHFFFAOYSA-N

InChI

InChI=1S/C12H20N2O2/c1-11(2,3)16-10(15)14-7-5-12(4,9-13)6-8-14/h5-8H2,1-4H3

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Names and synonyms

1 names

1-Boc-4-cyano-4-methyl-piperidine

Work with tert-Butyl 4-cyano-4-methylpiperidine-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

tert-Butyl 2-cyano-7-azaspiro[3.5]nonane-7-carboxylate203662-66-262 % similar tert-Butyl 4,4-difluoropiperidine-1-carboxylate281652-10-658 % similar 1,1-Dimethylethyl 1-pyrrolidinecarboxylate86953-79-957 % similar tert-Butyl 1-oxa-6-azaspiro(2.5)octane-6-carboxylate147804-30-656 % similar 7-Boc-2-oxa-7-azaspiro[3.5]nonane240401-27-856 % similar 1-Boc-4-methyl-piperidin-4-OL406235-30-156 % similar tert-Butyl 4-cyanopiperidine-1-carboxylate91419-52-256 % similar 1,1-Dimethylethyl 1-piperidinecarboxylate75844-69-856 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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