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

C17H21NO5CAS 113400-36-5319.36 g/mol

Open in Covalent MOL file
OONOOO
AmideCarbamateEsterLactam

Properties

Molecular formula
C17H21NO5
Molar mass
319.36 g/mol
Exact mass
319.1420 Da
Melting point
69–70 °C
logP
2.66Crippen estimate
Polar surface area
72.9 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
3
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from the 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
113400-36-5
SMILES
CC(C)(C)OC(=O)N1C(=O)CC[C@H]1C(=O)OCc1ccccc1
InChIKey
TZNBTMCEMLXYEM-ZDUSSCGKSA-N
InChI
InChI=1S/C17H21NO5/c1-17(2,3)23-16(21)18-13(9-10-14(18)19)15(20)22-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-/m0/s1

Weigh it out

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) 2-(phenylmethyl) ester, (2S)-
  • 1,2-Pyrrolidinedicarboxylic acid, 5-oxo-, 1-(1,1-dimethylethyl) 2-(phenylmethyl) ester, (S)-
  • 2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
  • Benzyl N-Boc-pyroglutamate
  • N-tert-Butoxycarbonylpyroglutamic acid benzyl ester
  • (S)-2-Benzyl 1-tert-butyl 5-oxopyrrolidine-1,2-dicarboxylate
  • 2-Benzyl 1-(tert-butyl) (S)-5-oxopyrrolidine-1,2-dicarboxylate

Work with 1-(1,1-Dimethylethyl) 2-(phenylmethyl) (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

Similar compounds

1-(1,1-Dimethylethyl) 2-ethyl (2S)-5-oxo-1,2-pyrrolidinedicarboxylate144978-12-166 % similar 1-Boc-D-pyroglutamic acid ethyl ester144978-35-866 % similar Di-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate91229-91-366 % similar 1-(1,1-Dimethylethyl) 2-methyl (2S)-5-oxo-1,2-pyrrolidinedicarboxylate108963-96-862 % similar 1-(Phenylmethyl) (2S)-5-oxo-1,2-pyrrolidinedicarboxylate32159-21-057 % similar Z-D-Pyr-oh78339-57-857 % similar 2-(1,1-Dimethylethyl) 1-(phenylmethyl) (2S)-1,2-pyrrolidinedicarboxylate16881-39-356 % similar (R)-Boc-5-oxopyrrolidine-2-carboxylic acid160347-90-054 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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