1-(1,1-Dimethylethyl) (2S)-5-oxo-1,2-pyrrolidinedicarboxylate

C10H15NO5CAS 53100-44-0229.23 g/mol

Open in Covalent MOL file
OONOOHO
AmideCarbamateCarboxylic acidLactam

Properties

Molecular formula
C10H15NO5
Molar mass
229.23 g/mol
Exact mass
229.0950 Da
Melting point
65–67 °C
logP
1.00Crippen estimate
Polar surface area
83.9 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
1
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
53100-44-0
SMILES
CC(C)(C)OC(=O)N1C(=O)CC[C@H]1C(=O)O
InChIKey
MJLQPFJGZTYCMH-LURJTMIESA-N
InChI
InChI=1S/C10H15NO5/c1-10(2,3)16-9(15)11-6(8(13)14)4-5-7(11)12/h6H,4-5H2,1-3H3,(H,13,14)/t6-/m0/s1

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

Names and synonyms

7 names
  • 1,2-Pyrrolidinedicarboxylic acid, 5-oxo-, 1-(1,1-dimethylethyl) ester, (2S)-
  • 1,2-Pyrrolidinedicarboxylic acid, 5-oxo-, 1-(1,1-dimethylethyl) ester, (S)-
  • N-tert-Butoxycarbonyl-L-pyroglutamic acid
  • N-Boc-L-pyroglutamic acid
  • (S)-1-(tert-Butoxycarbonyl)-5-oxopyrrolidine-2-carboxylic acid
  • (2S)-1-[(tert-Butoxy)carbonyl]-5-oxopyrrolidine-2-carboxylic acid
  • (2S)-1-[(2-Methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid

Work with 1-(1,1-Dimethylethyl) (2S)-5-oxo-1,2-pyrrolidinedicarboxylate

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.

(R)-Boc-5-oxopyrrolidine-2-carboxylic acid160347-90-0Enantiomer

Similar compounds

Di-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate91229-91-370 % similar 1-(1,1-Dimethylethyl) 2-methyl (2S)-5-oxo-1,2-pyrrolidinedicarboxylate108963-96-865 % similar 1-(1,1-Dimethylethyl) 2-ethyl (2S)-5-oxo-1,2-pyrrolidinedicarboxylate144978-12-162 % similar 1-Boc-D-pyroglutamic acid ethyl ester144978-35-862 % similar Boc-L-pyroglutaminol81658-25-560 % similar 1-[(tert-Butoxy)carbonyl]azetidine-2-carboxylic acid159749-28-760 % similar Boc-D-azetidine-2-carboxylic acid228857-58-760 % similar 1-Boc-L-azetidine-2-carboxylic acid51077-14-660 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(-)-3-(3,4-Dihydroxyphenyl)-2-methyl-L-alanine sesquihydrate41372-08-1 1-(1,1-Dimethylethyl) (2S)-4-oxo-1,2-pyrrolidinedicarboxylate84348-37-8 1-(tert-Butoxycarbonyl)-4-oxopyrrolidine-2-carboxylic acid876317-19-0

Elsewhere

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