헥사히드로-피롤로[3,4-B]피롤-1-카르복실산tert-부틸에스테르

tert-butyl hexahydropyrrolo[3,4-b]pyrrole-1(2H)-carboxylate

HCID 44474550

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 185693-02-1
표준 SMILES: CC(C)(C)OC(=O)N1CCC2CNCC21
InChIKey: OIKZNKIPPFFTKA-UHFFFAOYSA-N
분자식: C11H20N2O2
평균 분자량: 212.29 g/mol
단동위원소 질량: 212.15247788

이름 및 식별자

우선 이름: tert-butyl hexahydropyrrolo[3,4-b]pyrrole-1(2H)-carboxylate
IUPAC: tert-butyl 3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate
현지명: 헥사히드로-피롤로[3,4-B]피롤-1-카르복실산tert-부틸에스테르
영어명: HEXAHYDRO-PYRROLO[3,4-B]PYRROLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
분자식: C11H20N2O2
분자량: 212.29

이름 및 동의어

185693-02-1tert-butyl hexahydropyrrolo[3,4-b]pyrrole-1(2H)-carboxylateHEXAHYDRO-PYRROLO[3,4-B]PYRROLE-1-CARBOXYLIC ACID TERT-BUTYL ESTERtert-butyl 3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylateMFCD06739059tert-butyl octahydropyrrolo[2,3-c]pyrrole-1-carboxylate1-Boc-hexahydropyrrolo[3,4-b]pyrrolerel-tert-butyl (3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carboxylateOIKZNKIPPFFTKA-UHFFFAOYSA-NSCHEMBL1035621SCHEMBL4439309DTXSID50659209

이름 더 보기

헥사히드로-피롤로[3,4-B]피롤-1-카르복실산tert-부틸에스테르1-N-Boc-hexahydro-pyrrolo[3,4-b]pyrroletert-Butyl hexahydropyrrolo3,4-bpyrrol-1(2H)-carboxylateTert-Butylhexahydropyrrolo[3,4-b]pyrrole-1(2h)-carboxylateHEXAHYDRO-PYRROLO[3,4-B]PYRROLE-1-CARBOXYLIC ACID TERT-BUTYLtert-butyl octahydropyrrolo[2,3-c]pyrrole-1-carboxylate - [B6480]1,1-Dimethylethyl hexahydropyrrolo[3,4-b]pyrrole-1(2H)-carboxylateaHEXAHYDRO-PYRROLO[3,4-B]PYRROLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER(3aR,6aR)-tert-butyl hexahydropyrrolo[3,4-b]pyrrole-1(2H)-carboxylate

(3aR, 6aR)-Hexahydro-pyrrolo[3,4-b]pyrrole-1-carboxylic acid tert-butyl esterCS-D0203AKOS015910988AB28492CCG-358832PB28797SB21760SB21761

데이터베이스 식별자

CAS: 185693-02-1
PubChem CID: 44474550
DTXSID: DTXSID50659209
EC Number: 803-184-8

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 41.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 260

물리화학적 성질

끓는 점: 295.4 · 295.4±13.0 °C(Predicted)
밀도: 1.076 · 1.076±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C(protect from light)
산도 계수 (pKa): 10.66 · 10.66±0.20(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H315

화학 및 산업

응용 분야

용도Tert-butyl hexahydropyrrolo[3,4-b]pyrrole-1(2H)-carboxylate is used as a reactant in the integrated synthesis and testing of substituted xanthine based DPP4 inhibitors: application to drug discovery.