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

General Information

Structure

Molecular Formula

C₁₀H₁₇NO₅

Molecular Mass

231.24568

Exact Mass

231.11067265

Charge

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

Calculated Properties

JChem

Acid pKa

3.8219287

H Acceptors

H Donor

LogD (pH = 5.5)

-1.6426647

LogD (pH = 7.4)

-3.2138205

Log P

0.038354035

Molar Refractivity

54.3773

Polarizability

21.618986

Polar Surface Area

87.07

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

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

IUPAC name

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

Synonyms

Boc-trans-4-hydroxy-L-prolineN-Boc-trans-4-hydroxy-L-prolineBoc-Hyp-OHtrans-N-(tert-Butoxycarbonyl)-4-hydroxy-L-prolineBoc-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-L-hydroxyprolineBoc-Hyp-OH1-tert-Butoxycarbonyl-(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid

Names and Identifiers

Registration numbers

PubChem SID

1610024222484953224874016

PubChem CID

CAS Number

MDL Number

Beilstein Number