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149682-75-7 molecular structure
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{1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl}boronic acid

ChemBase ID: 68578
Molecular Formular: C9H18BNO4
Molecular Mass: 215.05452
Monoisotopic Mass: 215.13288846
SMILES and InChIs

SMILES:
N1(C(CCC1)B(O)O)C(=O)OC(C)(C)C
Canonical SMILES:
OB(C1CCCN1C(=O)OC(C)(C)C)O
InChI:
InChI=1S/C9H18BNO4/c1-9(2,3)15-8(12)11-6-4-5-7(11)10(13)14/h7,13-14H,4-6H2,1-3H3
InChIKey:
UIIUYLRUCQCTST-UHFFFAOYSA-N

Cite this record

CBID:68578 http://www.chembase.cn/molecule-68578.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl}boronic acid
IUPAC Traditional name
1-(tert-butoxycarbonyl)pyrrolidin-2-ylboronic acid
Synonyms
1-N-Boc-pyrrolidin-2-ylboronic acid
CAS Number
149682-75-7
MDL Number
MFCD02183523
PubChem SID
162034309
PubChem CID
2762525

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2762525 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3707867  LogD (pH = 7.4) 1.3468938 
Log P 1.3711  Molar Refractivity 50.9174 cm3
Polarizability 21.754786 Å3 Polar Surface Area 70.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 8.639192 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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