2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate

HCID 8027482

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Grundinformationen

CAS: 113400-36-5
Standard-SMILES: CC(C)(C)OC(=O)N1C(=O)CC[C@H]1C(=O)OCc1ccccc1
InChIKey: TZNBTMCEMLXYEM-ZDUSSCGKSA-N
Summenformel: C17H21NO5
Durchschnittliche Molmasse: 319,4 g/mol
Monoisotopische Masse: 319,14197277

Namen und Bezeichner

Bevorzugter Name: 2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
IUPAC: 2-O-benzyl 1-O-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
Englischer Name: BOC-L-PYROGLUTAMIC ACID BENZYL ESTER
Summenformel: C17H21NO5
Molmasse: 319.35

Namen und Synonyme

113400-36-52-BENZYL 1-TERT-BUTYL (2S)-5-OXOPYRROLIDINE-1,2-DICARBOXYLATEDTXSID40429019RefChem:465611DTXCID903798531-(1,1-Dimethylethyl) 2-(phenylmethyl) (2S)-5-oxo-1,2-pyrrolidinedicarboxylate601-251-4Boc-Pyr-Obzl(S)-2-Benzyl 1-tert-butyl 5-oxopyrrolidine-1,2-dicarboxylateBoc-L-Pyroglutamic acid benzyl esterMFCD041157811,2-Pyrrolidinedicarboxylic acid, 5-oxo-, 1-(1,1-dimethylethyl) 2-(phenylmethyl) ester, (2S)-

Weitere Namen anzeigen

PYR294C17H21NO5Boc-Pyr-Obzl-OH(Tert-Butoxy)Carbonyl Pyr-OBzlBoc-l-pyroglutamate benzyl ester

2-benzyl 1-(tert-butyl) (S)-5-oxopyrrolidine-1,2-dicarboxylate2-O-benzyl 1-O-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylateAKOS015892814Benzyl (S)-1-Boc-5-oxopyrrolidine-2-carboxylateBoc-pyroglutamic acid benzyl esterBCP11762N-Boc-L-pyroglutamic acid benzyl esterbenzyl N-boc-l-pyroglutamate

Datenbank-Bezeichner

CAS: 113400-36-5
PubChem CID: 8027482
DTXSID: DTXSID40429019
ChEMBL: CHEMBL4986595
EC Number: 601-251-4
Nikkaji: J697.219E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 72,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 6
Schwere Atome: 23
Formalladung: 0
Komplexität: 462

Physikochemische Eigenschaften

Schmelzpunkt: 69 · 69-70 °C
Siedepunkt: 464.9 · 464.9±38.0 °C(Predicted)
Dichte: 1.219 · 1.219
storage temp.: 2 · 2-8°C
pka: -4.32 · -4.32±0.40(Predicted)
Aggregatzustand: Powder
Farbe: White
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
InChIKey: TZNBTMCEMLXYEM-ZDUSSCGKSA-N
SMILES: N1(C(OC(C)(C)C)=O)C(=O)CC[C@H]1C(OCC1=CC=CC=C1)=O
CAS Datenbank: 113400 · 113400-36-5

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Sicherheitsdaten

hs_code: 2933998090

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenBoc-L-pyroglutamic acid benzyl ester is an intermediate in the synthesis of Avibactam, a novel non-beta-lactam β-lactamase inhibitor used in combination with ceftazidime for the treatment of complicated intra-abdominal infections, urinary tract infections, and pneumonia.