1,1-Dimethylethyl 2-cyano-1-pyrrolidinecarboxylate

C₁₀H₁₆N₂O₂CAS 144688-70-0196.25 g/mol

Open in Covalent MOL file

Carbamate Nitrile

Properties

Molecular formula: C₁₀H₁₆N₂O₂
Molar mass: 196.25 g/mol
Exact mass: 196.1212 Da
logP: 1.91Crippen 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 2 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

144688-70-0

SMILES

CC(C)(C)OC(=O)N1CCCC1C#N

InChIKey

MDMSZBHMBCNYNO-UHFFFAOYSA-N

InChI

InChI=1S/C10H16N2O2/c1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h8H,4-6H2,1-3H3

Weigh it out

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

Names and synonyms

2 names

1-Pyrrolidinecarboxylic acid, 2-cyano-, 1,1-dimethylethyl ester
tert-Butyl 2-cyanopyrrolidine-1-carboxylate

Work with 1,1-Dimethylethyl 2-cyano-1-pyrrolidinecarboxylate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(R)-1-Boc-2-cyanopyrrolidine228244-20-0Defined stereoisomer (S)-1-Boc-2-cyanopyrrolidine228244-04-0Defined stereoisomer

Similar compounds

tert-Butyl 2-cyanopiperidine-1-carboxylate153749-89-492 % similar tert-Butyl (2S,4S)-2-cyano-4-fluoropyrrolidine-1-carboxylate426844-76-059 % similar (2S,4R)-1-Boc-2-cyano-4-hydroxypyrrolidine483366-12-759 % similar N-Boc-3-cyanopiperidine91419-53-359 % similar (S)-1-N-Boc-3-cyanopiperidine915226-39-059 % similar 1,1-Dimethylethyl (2S)-2-formyl-1-pyrrolidinecarboxylate69610-41-957 % similar N-(tert-Butoxycarbonyl)-D-prolinal73365-02-357 % similar tert-Butyl 4-cyanopiperidine-1-carboxylate91419-52-257 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Fasoracetam110958-19-5 (R)-1-Boc-3-cyanopyrrolidine132945-76-7 (S)-1-Boc-3-cyanopyrrolidine132945-78-9 1-Boc-3-cyanopyrrolidine476493-40-0 3-Ethyl-2,5-pyrazinediethanol86917-74-0

Elsewhere

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