CAS 138647-49-1|tert-butyl 4-(trifluoromethanesulfonyloxy)-1,2,3,6-tetrahydropyridine-1-carboxylate|1-(tert-Butoxycarbonyl)-1,2,3,6-tetrahydropyridin-4-yl-trifluoromethanesulfonate|tert-butyl 4-(tri...

基本信息

化学结构

分子式

C₁₁H₁₆F₃NO₅S

分子量

331.3086496

精确质量

331.07012828

电荷

InChI

InChI=1S/C11H16F3NO5S/c1-10(2,3)19-9(16)15-6-4-8(5-7-15)20-21(17,18)11(12,13)14/h4H,5-7H2,1-3H3

InChIKey

WUBVEMGCQRSBBT-UHFFFAOYSA-N

Canonic Smiles

O=C(N1CCC(=CC1)OS(=O)(=O)C(F)(F)F)OC(C)(C)C

Isomeric Smiles

C1C=C(CCN1C(=O)OC(C)(C)C)OS(=O)(=O)C(F)(F)F

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

2.3493938

LogD (pH = 7.4)

2.3493938

Log P

2.3493938

摩尔折射率

67.9987

极化性

26.508759

极化表面积

72.91

可自由旋转的化学键

里宾斯基五规则

true

数据来源

产品目录

学术数据

数据来源

名称和标识

IUPAC标准名

tert-butyl 4-(trifluoromethanesulfonyloxy)-1,2,3,6-tetrahydropyridine-1-carboxylate

别名

1-(tert-Butoxycarbonyl)-1,2,3,6-tetrahydropyridin-4-yl-trifluoromethanesulfonatetert-butyl 4-[(trifluoromethyl)sulfonyloxy]-5,6-dihydropyridine-1(2H)-carboxylatetert-Butyl 4-(((trifluoromethyl)sulfonyl)oxy)-5,6-dihydropyridine-1(2H)-carboxylate4-Trifluoromethanesulfonyloxy-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester

IUPAC传统名

tert-butyl 4-(trifluoromethanesulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate

名称和标识

数据登录号

MDL号

CAS号

PubChem CID

PubChem SID