CAS 13726-69-7|(2S,4R)-1-(tert-butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid|(2S,4R)-1-[(tert-butoxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid|Boc-trans-4-hydroxy-L-proline|N-Boc-tra...

基本信息

化学结构

分子式

C₁₀H₁₇NO₅

分子量

231.24568

精确质量

231.11067265

电荷

InChI

InChI=1S/C10H17NO5/c1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14/h6-7,12H,4-5H2,1-3H3,(H,13,14)/t6-,7+/m1/s1

InChIKey

BENKAPCDIOILGV-RQJHMYQMSA-N

Canonic Smiles

O[C@H]1CN([C@@H](C1)C(=O)O)C(=O)OC(C)(C)C

Isomeric Smiles

[C@@H]1(CN([C@@H](C1)C(=O)O)C(=O)OC(C)(C)C)O

计算属性

JChem

Acid pKa

3.8219287

质子受体

质子供体

LogD (pH = 5.5)

-1.6426647

LogD (pH = 7.4)

-3.2138205

Log P

0.038354035

摩尔折射率

54.3773

极化性

21.618986

极化表面积

87.07

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

别名

Boc-trans-4-hydroxy-L-prolineN-Boc-trans-4-hydroxy-L-prolinetrans-N-(tert-Butoxycarbonyl)-4-hydroxy-L-prolineBoc-L-hydroxyprolineBoc-L-羟基脯氨酸N-Boc-反式-4-羟基-L-脯氨酸反-N-(叔丁氧基羰基)-4-羟基-L-脯氨酸Boc-Hyp-OH1-tert-Butoxycarbonyl-(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acidBoc-Hyp-OH

IUPAC标准名

(2S,4R)-1-[(tert-butoxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid

IUPAC传统名

(2S,4R)-1-(tert-butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

名称和标识

数据登录号

PubChem SID

1610024222484953224874016

PubChem CID

88804

MDL号

MFCD00053370