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1310404-86-4 molecular structure
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[3-({1-[(tert-butoxy)carbonyl]piperidin-4-yl}methoxy)phenyl]boronic acid

ChemBase ID: 292105
Molecular Formular: C17H26BNO5
Molecular Mass: 335.20304
Monoisotopic Mass: 335.19040334
SMILES and InChIs

SMILES:
O=C(N1CCC(COc2cc(B(O)O)ccc2)CC1)OC(C)(C)C
Canonical SMILES:
O=C(N1CCC(CC1)COc1cccc(c1)B(O)O)OC(C)(C)C
InChI:
InChI=1S/C17H26BNO5/c1-17(2,3)24-16(20)19-9-7-13(8-10-19)12-23-15-6-4-5-14(11-15)18(21)22/h4-6,11,13,21-22H,7-10,12H2,1-3H3
InChIKey:
GGYHINILIVWLOA-UHFFFAOYSA-N

Cite this record

CBID:292105 http://www.chembase.cn/molecule-292105.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-({1-[(tert-butoxy)carbonyl]piperidin-4-yl}methoxy)phenyl]boronic acid
IUPAC Traditional name
3-{[1-(tert-butoxycarbonyl)piperidin-4-yl]methoxy}phenylboronic acid
Synonyms
(3-((1-(tert-Butoxycarbonyl)piperidin-4-yl)methoxy)phenyl)boronic acid
CAS Number
1310404-86-4
MDL Number
MFCD18783160
PubChem SID
180677636
PubChem CID
53216761

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD239760 Please log in.
Data Source Data ID
PubChem 53216761 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.65539  H Acceptors
H Donor LogD (pH = 5.5) 2.549098 
LogD (pH = 7.4) 2.5260496  Log P 2.5494 
Molar Refractivity 87.0362 cm3 Polarizability 35.654167 Å3
Polar Surface Area 79.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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