CAS 203866-14-2|CAS 203866-13-1|(2S,4R)-1-[(tert-butoxy)carbonyl]-4-fluoropyrrolidine-2-carboxylic acid|Boc-trans-4-Fluoro-L-proline|(2S,4R)-1-(tert-butoxycarbonyl)-4-fluoropyrrolidine-2-carboxylic ...

基本信息

化学结构

分子式

C₁₀H₁₆FNO₄

分子量

233.2367432

精确质量

233.10633622

电荷

InChI

InChI=1S/C10H16FNO4/c1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14/h6-7H,4-5H2,1-3H3,(H,13,14)/t6-,7+/m1/s1

InChIKey

YGWZXQOYEBWUTH-RQJHMYQMSA-N

Canonic Smiles

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

Isomeric Smiles

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

计算属性

JChem

Acid pKa

4.018372

质子受体

质子供体

LogD (pH = 5.5)

-0.5624054

LogD (pH = 7.4)

-2.2189918

Log P

0.9294458

摩尔折射率

52.6852

极化性

20.763227

极化表面积

66.84

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

IUPAC标准名

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

别名

Boc-trans-4-Fluoro-L-prolinetrans-4-Fluoro-L-proline, N-BOC protected(2S,4R)-4-Fluoropyrrolidine-2-carboxylic acid, N-BOC protectedN-Boc-trans-4-fluoro-L-prolineN-Boc-反式-4-氟-L-脯氨酸(2S,4S)-4-Fluoropyrrolidine-2-carboxylic acid, N-BOC protectedcis-4-Fluoro-L-prolineN-BOC protected(2S,4R)-4-Fluoropyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester

IUPAC传统名

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

名称和标识

数据登录号

MDL号

MFCD06796085MFCD04973957

CAS号

203866-14-2203866-13-1

PubChem SID

161002442

PubChem CID

12043048