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13726-69-7 molecular structure
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(2S,4R)-1-[(tert-butoxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid

ChemBase ID: 39115
Molecular Formular: C10H17NO5
Molecular Mass: 231.24568
Monoisotopic Mass: 231.11067265
SMILES and InChIs

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

Cite this record

CBID:39115 http://www.chembase.cn/molecule-39115.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4R)-1-[(tert-butoxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
IUPAC Traditional name
(2S,4R)-1-(tert-butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
Synonyms
Boc-Hyp-OH
1-tert-Butoxycarbonyl-(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid
N-Boc-trans-4-hydroxy-L-proline
Boc-trans-4-hydroxy-L-proline
trans-N-(tert-Butoxycarbonyl)-4-hydroxy-L-proline
Boc-L-hydroxyproline
Boc-Hyp-OH
N-Boc-反式-4-羟基-L-脯氨酸
Boc-L-羟基脯氨酸
反-N-(叔丁氧基羰基)-4-羟基-L-脯氨酸
CAS Number
13726-69-7
MDL Number
MFCD00053370
Beilstein Number
4295484
PubChem SID
161002422
24874016
24849532
PubChem CID
88804

CALCULATED PROPERTIES

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 cm3 Polarizability 21.618986 Å3
Polar Surface Area 87.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
123-127 °C(lit.) expand Show data source
123-127°C expand Show data source
123-127°C expand Show data source
Optical Rotation
[α]20/D -53.5±2°, c = 1% in DMF expand Show data source
[α]20/D -78° in H2O expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (TLC) expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C10H17NO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15544 external link
Packaging
5, 25 g in poly bottle
Sigma Aldrich - 518360 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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