tert-Butyl 3-Cyano-4-oxo-pyrrolidine-1-carboxylate

C₁₀H₁₄N₂O₃CAS 175463-32-8210.23 g/mol

Open in Covalent MOL file

Carbamate Ketone Nitrile

Properties

Molecular formula: C₁₀H₁₄N₂O₃
Molar mass: 210.23 g/mol
Exact mass: 210.1004 Da
Melting point: 160–161 °C
logP: 0.95Crippen estimate
Polar surface area: 70.4 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 0

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled14.3% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin28.6% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled28.6% of notifiers
H335 May cause respiratory irritation85.7% of notifiers

Aggregated from 7 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

175463-32-8

SMILES

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

InChIKey

RKUQLKRPWWYRIG-UHFFFAOYSA-N

InChI

InChI=1S/C10H14N2O3/c1-10(2,3)15-9(14)12-5-7(4-11)8(13)6-12/h7H,5-6H2,1-3H3

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

Names and synonyms

7 names

1-Pyrrolidinecarboxylic acid, 3-cyano-4-oxo-, 1,1-dimethylethyl ester
tert-Butyl 3-cyano-4-oxo-1-pyrrolidine carboxylate
1-tert-Butoxycarbonyl-4-oxopyrrolidine-3-carbonitrile
1,1-Dimethylethyl 3-cyano-4-oxo-1-pyrrolidinecarboxylate
1-Boc-3-cyano-4-pyrrolidinone
1-Boc-4-cyanopyrrolidin-3-one
1-Boc-3-cyano-4-oxopyrrolidine

Work with tert-Butyl 3-Cyano-4-oxo-pyrrolidine-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-oxopiperidine-1-carboxylate914988-10-676 % similar 1-Boc-3-cyanoazetidine142253-54-163 % similar (R)-1-Boc-3-cyanopyrrolidine132945-76-757 % similar (S)-1-Boc-3-cyanopyrrolidine132945-78-957 % similar 1-Boc-3-cyanopyrrolidine476493-40-057 % similar tert-Butyl 4-cyanopiperidine-1-carboxylate91419-52-256 % similar tert-Butyl 2-cyano-7-azaspiro[3.5]nonane-7-carboxylate203662-66-254 % similar N-Boc-3-cyanopiperidine91419-53-354 % similar

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

Same formula

2-(3,4-Dimethoxyphenyl)acetohydrazide60075-23-2

Elsewhere

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