1-Boc-3-cyanopyrrolidine

C₁₀H₁₆N₂O₂CAS 476493-40-0196.25 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: 1.77Crippen estimate
Polar surface area: 53.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 0

Hazards

Danger

H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled12.5% of notifiers
H302 Harmful if swallowed87.5% of notifiers
H312 Harmful in contact with skin87.5% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled25% of notifiers
H335 May cause respiratory irritation37.5% of notifiers

Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

476493-40-0

SMILES

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

InChIKey

VDDMCMFPUSCJNA-UHFFFAOYSA-N

InChI

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

1-N-Boc-3-cyanopyrrolidine

Work with 1-Boc-3-cyanopyrrolidine

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.

(S)-1-Boc-3-cyanopyrrolidine132945-78-9Defined stereoisomer (R)-1-Boc-3-cyanopyrrolidine132945-76-7Defined stereoisomer

Similar compounds

N-Boc-3-cyanopiperidine91419-53-384 % similar (S)-1-N-Boc-3-cyanopiperidine915226-39-084 % similar tert-Butyl 4-cyanopiperidine-1-carboxylate91419-52-283 % similar 1-Boc-3-cyanoazetidine142253-54-178 % similar tert-Butyl 2-cyano-7-azaspiro[3.5]nonane-7-carboxylate203662-66-263 % similar tert-Butyl 3-cyano-4-oxopiperidine-1-carboxylate914988-10-661 % similar 1-Boc-4-ethynylpiperidine287192-97-661 % similar tert-Butyl 3-ethynylpiperidine-1-carboxylate664362-16-759 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Fasoracetam110958-19-5 1,1-Dimethylethyl 2-cyano-1-pyrrolidinecarboxylate144688-70-0 (S)-1-Boc-2-cyanopyrrolidine228244-04-0 (R)-1-Boc-2-cyanopyrrolidine228244-20-0 3-Ethyl-2,5-pyrazinediethanol86917-74-0

Elsewhere

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