3-Oxopyrrolidine-1-carboxylic acid tert-butyl ester

C₉H₁₅NO₃CAS 101385-93-7185.22 g/mol

Open in Covalent MOL file

Carbamate Ketone

Properties

Molecular formula: C₉H₁₅NO₃
Molar mass: 185.22 g/mol
Exact mass: 185.1052 Da
logP: 1.20Crippen estimate
Polar surface area: 46.6 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 0

Hazards

Danger

H302 Harmful if swallowed81.1% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage75.5% of notifiers
H319 Causes serious eye irritation24.5% of notifiers
H335 May cause respiratory irritation94.3% of notifiers

Aggregated from 53 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, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

101385-93-7

SMILES

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

InChIKey

JSOMVCDXPUXKIC-UHFFFAOYSA-N

InChI

InChI=1S/C9H15NO3/c1-9(2,3)13-8(12)10-5-4-7(11)6-10/h4-6H2,1-3H3

Weigh it out

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

Names and synonyms

13 names · show all

1-Pyrrolidinecarboxylic acid, 3-oxo-, 1,1-dimethylethyl ester
N-tert-Butoxylcarbonyl-3-pyrrolidone
1-tert-Butoxycarbonyl-3-pyrrolidinone
tert-Butyl 3-oxo-1-pyrrolidinecarboxylate
1,1-Dimethylethyl 3-oxopyrrolidine-1-carboxylate
1-Boc-3-pyrrolidinone
N-(tert-Butoxycarbonyl)-3-pyrrolidinone
N-Boc-3-pyrrolidinone
1-(tert-Butyloxycarbonyl)pyrrolidin-3-one
1-(tert-Butoxycarbonyl)-3-oxopyrrolidine
1-Boc-3-oxotetrahydropyrrole
1-Boc-3-oxopyrrolidine
tert-Butyl 3-oxopyrrolidine-1-carboxylate

Work with 3-Oxopyrrolidine-1-carboxylic acid tert-butyl ester

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

1-Boc-3-piperidone98977-36-781 % similar tert-Butyl 4-oxopiperidine-1-carboxylate79099-07-380 % similar 3-Oxo-azetidine-1-carboxylic acid tert-butyl ester398489-26-473 % similar N-Boc-hexahydro-1H-azepin-4-one188975-88-471 % similar tert-Butyl 3-methylidenepyrrolidine-1-carboxylate114214-71-066 % similar 1-Boc-4-methylenepiperidine159635-49-162 % similar 1,1-Dimethylethyl 9-oxo-3-azaspiro[5.5]undecane-3-carboxylate873924-08-459 % similar 1,1-Dimethylethyl 1-pyrrolidinecarboxylate86953-79-959 % similar

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

Same formula

tert-Butyl 6-Oxa-3-azabicyclo(3.1.0)hexane-3-carboxylate114214-49-2 tert-Butyl 3-oxocyclobutylcarbamate154748-49-9 tert-Butyl 3-formylazetidine-1-carboxylate177947-96-5 tert-Butyl (2R)-5-oxopyrrolidine-2-carboxylate205524-46-5 5-Oxo-L-proline 1,1-dimethylethyl ester35418-16-7 Ethyl 2-acetyl-3-(dimethylamino)acrylate51145-57-4 (S)-(+)-4-Isopropyl-3-propionyl-2-oxazolidinone77877-19-1 1,1-Dimethylethyl 2-oxo-1-pyrrolidinecarboxylate85909-08-6

Elsewhere

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