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

ChemBase ID: 274973
Molecular Formular: C10H17NO5
Molecular Mass: 231.24568
Monoisotopic Mass: 231.11067265
SMILES and InChIs

SMILES:
N1(C(=O)OC(C)(C)C)C(C(=O)O)CC(C1)O
Canonical SMILES:
OC1CN(C(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)
InChIKey:
BENKAPCDIOILGV-UHFFFAOYSA-N

Cite this record

CBID:274973 http://www.chembase.cn/molecule-274973.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(tert-butoxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
IUPAC Traditional name
1-(tert-butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
Synonyms
N-Boc-trans-4-Hydroxy-L-proline
1-[(tert-butoxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CAS Number
13726-69-7
MDL Number
MFCD00794625
MFCD00053370
PubChem SID
164330883
PubChem CID
335255

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 335255 external link

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 Product Information Bioassay(PubChem)
Melting Point
145 - 147°C expand Show data source
Hydrophobicity(logP)
0.648 expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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