1-(tert-Butoxycarbonyl)-3-(cyanomethylene)azetidine

C₁₀H₁₄N₂O₂CAS 1153949-11-1194.23 g/mol

Open in Covalent MOL file

Alkene Carbamate Nitrile

Properties

Molecular formula: C₁₀H₁₄N₂O₂
Molar mass: 194.23 g/mol
Exact mass: 194.1055 Da
logP: 1.69Crippen 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 inhaled33.3% of notifiers
H301 Toxic if swallowed33.3% of notifiers
H302 Harmful if swallowed33.3% of notifiers
H311 Toxic in contact with skin33.3% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H331 Toxic if inhaled33.3% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 3 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

1153949-11-1

SMILES

CC(C)(C)OC(=O)N1CC(=CC#N)C1

InChIKey

BESFCRTTXQYNBW-UHFFFAOYSA-N

InChI

InChI=1S/C10H14N2O2/c1-10(2,3)14-9(13)12-6-8(7-12)4-5-11/h4H,6-7H2,1-3H3

Weigh it out

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

Names and synonyms

1 names

1-Boc-3-(cyanomethylene)azetidine

Work with 1-(tert-Butoxycarbonyl)-3-(cyanomethylene)azetidine

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

3-Oxo-azetidine-1-carboxylic acid tert-butyl ester398489-26-456 % similar 3-Ethoxycarbonylmethylene-azetidine-1-carboxylic acid tert-butyl ester1002355-96-552 % similar N-(tert-Butoxycarbonyl)-2,5-dihydro-1H-pyrrole73286-70-151 % similar N-(tert-Butoxycarbonyl)iminodiacetic Acid56074-20-551 % similar 1-Boc-3-cyanoazetidine142253-54-151 % similar tert-Butyl 3-Cyano-4-oxo-pyrrolidine-1-carboxylate175463-32-849 % similar tert-Butyl 4-cyano-4-methylpiperidine-1-carboxylate530115-96-949 % similar tert-Butyl 4-cyanopiperidine-1-carboxylate91419-52-249 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-2-Pyridinyl-beta-alanine ethyl ester103041-38-9 Solriamfetol178429-62-4 N,N-Diethyl-4-nitrobenzenamine2216-15-1 2-(Boc-amino)pyridine38427-94-0 4-(1,1-Dimethylethyl)-2-nitrobenzenamine6310-19-6 1,4-Bis(acryloyl)piperazine6342-17-2 4-(Boc-amino)pyridine98400-69-2

Elsewhere

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