CAS 101469-92-5|CAS 103057-44-9|(S)-(+)-N-Boc-3-pyrrolidinol|tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate|tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate|(3S)-3-Hydroxypyrrolidine, N-BOC pr...

基本信息

化学结构

分子式

C₉H₁₇NO₃

分子量

187.23618

精确质量

187.12084341

电荷

InChI

InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-5-4-7(11)6-10/h7,11H,4-6H2,1-3H3/t7-/m0/s1

InChIKey

APCBTRDHCDOPNY-ZETCQYMHSA-N

Canonic Smiles

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

Isomeric Smiles

N1(C[C@H](CC1)O)C(=O)OC(C)(C)C

计算属性

JChem

Acid pKa

14.823066

质子受体

质子供体

LogD (pH = 5.5)

0.34841445

LogD (pH = 7.4)

0.34841442

Log P

0.34841445

摩尔折射率

48.5474

极化性

19.142935

极化表面积

49.77

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

(S)-(+)-N-Boc-3-pyrrolidinol(3S)-3-Hydroxypyrrolidine, N-BOC protected(3S)-1-(tert-Butoxycarbonyl)-3-hydroxypyrrolidinetert-Butyl (3S)-3-hydroxypyrrolidine-1-carboxylate(R)-3-Hydroxy-pyrrolidine-1-carboxylic acid tert-butyl ester(S)-1-N-叔丁氧羰基-3-羟基吡咯烷(S)-1-Boc-3-羟基吡咯烷(S)-1-Boc-3-hydroxypyrrolidine(S)-1-Boc-3-pyrrolidinoltert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate(S)-N-(tert-Butoxycarbonyl)-(+)-3-pyrrolidinol(S)-N-(叔丁氧羰基)-(+)-3-吡咯烷醇(S)-(+)-N-Boc-3-pyrrolidinol(S)-(+)-1-Boc-3-羟基吡咯烷(S)-(+)-1-tert-Butoxycarbonyl-3-hydroxypyrrolidine(S)-(+)-1-Boc-3-pyrrolidinol(S)-(+)-1-Boc-3-hydroxypyrrolidine

IUPAC标准名

tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate

IUPAC传统名

tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate

名称和标识

数据登录号

MDL号

MFCD01317839

CAS号

101469-92-5103057-44-9

PubChem CID

854055