Ethyl 4-cyano-1-(phenylmethyl)-4-piperidinecarboxylate

C₁₆H₂₀N₂O₂CAS 123730-67-6272.35 g/mol

Open in Covalent MOL file

Ester Nitrile Tertiary amine

Properties

Molecular formula: C₁₆H₂₀N₂O₂
Molar mass: 272.35 g/mol
Exact mass: 272.1525 Da
logP: 2.36Crippen estimate
Polar surface area: 53.3 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 4

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

123730-67-6

SMILES

CCOC(=O)C1(C#N)CCN(Cc2ccccc2)CC1

InChIKey

FPMGPVRBKDTWFD-UHFFFAOYSA-N

InChI

InChI=1S/C16H20N2O2/c1-2-20-15(19)16(13-17)8-10-18(11-9-16)12-14-6-4-3-5-7-14/h3-7H,2,8-12H2,1H3

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Names and synonyms

3 names

4-Piperidinecarboxylic acid, 4-cyano-1-(phenylmethyl)-, ethyl ester
1-Benzyl-4-cyano-4-piperidinecarboxylic acid ethyl ester
Ethyl 1-benzyl-4-cyanopiperidine-4-carboxylate

Work with Ethyl 4-cyano-1-(phenylmethyl)-4-piperidinecarboxylate

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

Ethyl 1-cyanocyclopropanecarboxylate1558-81-261 % similar 1-Cyanocyclobutanecarboxylic acid ethyl ester28246-87-958 % similar Diphenoxylate915-30-057 % similar Ethyl 1-(phenylmethyl)-4-piperidinecarboxylate24228-40-852 % similar Ethyl 2-(dibenzylamino)acetate77385-90-151 % similar Ethyl α-cyano-α-ethylbenzeneacetate718-71-851 % similar 4-Hydroxy-1-(phenylmethyl)-4-piperidinecarbonitrile6094-60-649 % similar Ethyl 1-benzylpiperidine-3-carboxylate72551-53-248 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(1R,2R)-1,2-Bis(4-methoxyphenyl)ethylenediamine58520-03-9 (1S,2S)-Bis(4-methoxyphenyl)-1,2-ethanediamine58520-04-0

Elsewhere

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