rac-tert-butyl (3aR,6aR)-octahydropyrrolo(2,3-c)pyrrole-1-carboxylate

HCID 29949076

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1018443-32-7
標準SMILES: CC(C)(C)OC(=O)N1CC[C@@H]2CNC[C@@H]21
InChIKey: OIKZNKIPPFFTKA-BDAKNGLRSA-N
分子式: C11H20N2O2
平均分子量: 212.29 g/mol
単同位体質量: 212.15247788

名称と識別子

優先名称: rac-tert-butyl (3aR,6aR)-octahydropyrrolo(2,3-c)pyrrole-1-carboxylate
IUPAC: tert-butyl (3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate
英語名: (3aR,6aR)-tert-Butyl hexahydropyrrolo[3,4-b]pyrrole-1(2H)-carboxylate
分子式: C11H20N2O2
分子量: 212.29

名称と別名

rac-tert-butyl (3aR,6aR)-octahydropyrrolo[2,3-c]pyrrole-1-carboxylaterac-tert-butyl (3aR,6aR)-octahydropyrrolo(2,3-c)pyrrole-1-carboxylateRefChem:874805860-575-61018443-32-7370880-09-4(3aR,6aR)-tert-Butyl hexahydropyrrolo[3,4-b]pyrrole-1(2H)-carboxylatetert-butyl (3ar,6ar)-hexahydropyrrolo[3,4-b]pyrrole-1(2h)-carboxylateMFCD22683891tert-Butyl (3aR,6aR)-octahydropyrrolo[2,3-c]pyrrole-1-carboxylate(3aR,6aR)-Octahydro-pyrrolo[3,4-b]pyrrole-1-carboxylic acid tert-butyl estertert-butyl (3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate

名称をさらに表示

o[3,4-b]pyrroLhexahydropyrroLe-1(2H)-carboxyL(3aR,6aR)-tert-ButyLtert-butyl (3aR,6aR)-octahydropyrrolo[2,3-c]pyrrole-1-carboxylate - [B86607]Pyrrolo[3,4-b]pyrrole-1(2H)-carboxylic acid, hexahydro-, 1,1-dimethylethyl ester, (3aR,6aR)-

(3aR,6aR)-1-Boc-octahydropyrrolo[3,4-b]pyrrole(3aR, 6aR)-Hexahydro-pyrrolo[3,4-b]pyrrole-1-carboxylic acid tert-butyl esterMFCD12198661tert-butyl (3aS,6aS)-rel-octahydropyrrolo[2,3-c]pyrrole-1-carboxylatePyrrolo[3,4-b]pyrrole-1(2H)-carboxylic acid, hexahydro-, 1,1-dimethylethyl ester, (3aR,6aR)-rel-OIKZNKIPPFFTKA-BDAKNGLRSA-Ncis-1-Boc-octahydropyrrolo[3,4-b]pyrroleSCHEMBL2411163

データベース識別子

CAS: 1018443-32-7、370880-09-4
PubChem CID: 29949076
DTXSID: DTXSID60652403
EC Number: 860-575-6

物性

構造計算による物性

XLogP: 0.9
極性表面積: 41.6 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 15
形式電荷: 0
複雑度: 260

物理化学的性質

沸点: 295.4 · 295.4±13.0 °C(Predicted)
比重(密度): 1.076 · 1.076±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 10.66 · 10.66±0.20(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.