chempirical

5-Oxo-L-proline 1,1-dimethylethyl ester

C9H15NO3CAS 35418-16-7185.22 g/mol

Open in Covalent MOL file
OOOHN
Ester

Properties

Molecular formula
C9H15NO3
Molar mass
185.22 g/mol
Exact mass
185.1052 Da
Melting point
104–106 °C
logP
1.45Crippen estimate
Polar surface area
58.9 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number
35418-16-7
SMILES
CC(C)(C)OC(=O)[C@@H]1CCC(O)=N1
InChIKey
QXGSPAGZWRTTOT-LURJTMIESA-N
InChI
InChI=1S/C9H15NO3/c1-9(2,3)13-8(12)6-4-5-7(11)10-6/h6H,4-5H2,1-3H3,(H,10,11)/t6-/m0/s1

Weigh it out

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Names and synonyms

8 names
  • L-Proline, 5-oxo-, 1,1-dimethylethyl ester
  • 5-Oxo-L-proline tert-butyl ester
  • tert-Butyl L-pyroglutamate
  • tert-Butyl pyroglutamate
  • (S)-5-Oxoproline tert-butyl ester
  • tert-Butyl (S)-5-oxo-2-pyrrolidinecarboxylate
  • tert-Butyl 5-oxo-L-prolinate
  • (S)-tert-Butyl 5-oxopyrrolidine-2-carboxylate

Work with 5-Oxo-L-proline 1,1-dimethylethyl 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

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.

tert-Butyl (2R)-5-oxopyrrolidine-2-carboxylate205524-46-5Enantiomer

Similar compounds

Methyl pyroglutamate4931-66-264 % similar Methyl 5-oxopyrrolidine-2-carboxylate54571-66-364 % similar N-(tert-Butoxycarbonyl)-L-glutamic acid 1-tert-butyl ester24277-39-263 % similar L-Pyroglutamic acid ethyl ester7149-65-761 % similar Dimethyl N-(tert-Butoxycarbonyl)-L-glutamate59279-60-652 % similar Pyroglutamic acid149-87-150 % similar (+)-Pyroglutamic acid4042-36-850 % similar L-Pyroglutamic acid98-79-350 % similar

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

Same formula

3-Oxopyrrolidine-1-carboxylic acid tert-butyl ester101385-93-7 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 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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