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1150114-74-1 molecular structure
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{4-[3-(ethoxycarbonyl)piperidine-1-carbonyl]phenyl}boronic acid

ChemBase ID: 291153
Molecular Formular: C15H20BNO5
Molecular Mass: 305.134
Monoisotopic Mass: 305.14345315
SMILES and InChIs

SMILES:
O=C(c1ccc(B(O)O)cc1)N1CC(C(=O)OCC)CCC1
Canonical SMILES:
CCOC(=O)C1CCCN(C1)C(=O)c1ccc(cc1)B(O)O
InChI:
InChI=1S/C15H20BNO5/c1-2-22-15(19)12-4-3-9-17(10-12)14(18)11-5-7-13(8-6-11)16(20)21/h5-8,12,20-21H,2-4,9-10H2,1H3
InChIKey:
IXWDVUCXVFXXEN-UHFFFAOYSA-N

Cite this record

CBID:291153 http://www.chembase.cn/molecule-291153.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{4-[3-(ethoxycarbonyl)piperidine-1-carbonyl]phenyl}boronic acid
IUPAC Traditional name
4-[3-(ethoxycarbonyl)piperidine-1-carbonyl]phenylboronic acid
Synonyms
(4-(3-(Ethoxycarbonyl)piperidine-1-carbonyl)phenyl)boronic acid
CAS Number
1150114-74-1
MDL Number
MFCD11504863
PubChem SID
180676684
PubChem CID
46739242

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230826 Please log in.
Data Source Data ID
PubChem 46739242 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.594369  H Acceptors
H Donor LogD (pH = 5.5) 1.3540524 
LogD (pH = 7.4) 1.3276329  Log P 1.3544 
Molar Refractivity 77.2209 cm3 Polarizability 31.173279 Å3
Polar Surface Area 87.07 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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