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884507-45-3 molecular structure
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1-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}pyrrolidine

ChemBase ID: 78591
Molecular Formular: C17H26BNO2
Molecular Mass: 287.20484
Monoisotopic Mass: 287.20565948
SMILES and InChIs

SMILES:
O1C(C(OB1c1cc(ccc1)CN1CCCC1)(C)C)(C)C
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1cccc(c1)CN1CCCC1
InChI:
InChI=1S/C17H26BNO2/c1-16(2)17(3,4)21-18(20-16)15-9-7-8-14(12-15)13-19-10-5-6-11-19/h7-9,12H,5-6,10-11,13H2,1-4H3
InChIKey:
AKQLICZDOCQKRA-UHFFFAOYSA-N

Cite this record

CBID:78591 http://www.chembase.cn/molecule-78591.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}pyrrolidine
IUPAC Traditional name
1-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}pyrrolidine
Synonyms
1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]pyrrolidine
1-(3-(4,4,5,5-TetraMethyl-1,3,2-dioxaborolan-2-yl)benzyl)pyrrolidine
1-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]pyrrolidine
3-[(Pyrrolidin-1-yl)methyl]benzeneboronic acid, pinacol ester 97%
CAS Number
884507-45-3
MDL Number
MFCD08741425
PubChem SID
162043354
PubChem CID
18525872

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18525872 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1422789  LogD (pH = 7.4) 2.947084 
Log P 4.1129  Molar Refractivity 81.7968 cm3
Polarizability 34.023197 Å3 Polar Surface Area 21.7 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Corrosive/Toxic expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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