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

HCID 8027482

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 113400-36-5
표준 SMILES: CC(C)(C)OC(=O)N1C(=O)CC[C@H]1C(=O)OCc1ccccc1
InChIKey: TZNBTMCEMLXYEM-ZDUSSCGKSA-N
분자식: C17H21NO5
평균 분자량: 319.4 g/mol
단동위원소 질량: 319.14197277

이름 및 식별자

우선 이름: 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
영어명: BOC-L-PYROGLUTAMIC ACID BENZYL ESTER
분자식: C17H21NO5
분자량: 319.35

이름 및 동의어

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)-

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 72.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 6
무거운 원자 수: 23
형식 전하: 0
복잡도: 462

물리화학적 성질

녹는점: 69 · 69-70 °C
끓는 점: 464.9 · 464.9±38.0 °C(Predicted)
밀도: 1.219 · 1.219
저장 조건: 2 · 2-8°C
산도 계수 (pKa): -4.32 · -4.32±0.40(Predicted)
물리적 상태: 가루
색상: 하얀색
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

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

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

안전 데이터

HS 번호: 2933998090

화학 및 산업

응용 분야 · 1건

용도Boc-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.