tert-Butyl 3-cyano-4-oxopiperidine-1-carboxylate

C₁₁H₁₆N₂O₃CAS 914988-10-6224.26 g/mol

Open in Covalent MOL file

Carbamate Ketone Nitrile

Properties

Molecular formula: C₁₁H₁₆N₂O₃
Molar mass: 224.26 g/mol
Exact mass: 224.1161 Da
logP: 1.34Crippen estimate
Polar surface area: 70.4 Å²
H-bond donors / acceptors: 0 / 4
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

914988-10-6

SMILES

CC(C)(C)OC(=O)N1CCC(=O)C(C1)C#N

InChIKey

VPFTZTMJPFIRAN-UHFFFAOYSA-N

InChI

InChI=1S/C11H16N2O3/c1-11(2,3)16-10(15)13-5-4-9(14)8(6-12)7-13/h8H,4-5,7H2,1-3H3

Weigh it out

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

Names and synonyms

1 names

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

Work with tert-Butyl 3-cyano-4-oxopiperidine-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 3-Cyano-4-oxo-pyrrolidine-1-carboxylate175463-32-876 % similar tert-Butyl 3-methyl-4-oxopiperidine-1-carboxylate181269-69-263 % similar (R)-1-Boc-3-cyanopyrrolidine132945-76-761 % similar (S)-1-Boc-3-cyanopyrrolidine132945-78-961 % similar 3-Bromo-4-oxo-piperidine-1-carboxylic acid tert-butyl ester188869-05-861 % similar tert-Butyl 3-fluoro-4-oxopiperidine-1-carboxylate211108-50-861 % similar 1-Boc-3-cyanopyrrolidine476493-40-061 % similar 1-Boc-3-cyanoazetidine142253-54-160 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

tert-Butyl [5-(hydroxymethyl)pyridin-2-yl)carbamate169280-83-5 3,4-Diethoxybenzohydrazide380482-31-5 2-Amino-6-nitro-4-(tert-pentyl)phenol83488-02-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook