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1017781-48-4 molecular structure
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tert-butyl 4-[3-(3-bromophenyl)-3-oxopropanoyl]piperidine-1-carboxylate

ChemBase ID: 797777
Molecular Formular: C19H24BrNO4
Molecular Mass: 410.30216
Monoisotopic Mass: 409.08887025
SMILES and InChIs

SMILES:
C1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)CC(=O)c1cc(ccc1)Br
Canonical SMILES:
O=C(C1CCN(CC1)C(=O)OC(C)(C)C)CC(=O)c1cccc(c1)Br
InChI:
InChI=1S/C19H24BrNO4/c1-19(2,3)25-18(24)21-9-7-13(8-10-21)16(22)12-17(23)14-5-4-6-15(20)11-14/h4-6,11,13H,7-10,12H2,1-3H3
InChIKey:
XKWPPRAWPJQLKY-UHFFFAOYSA-N

Cite this record

CBID:797777 http://www.chembase.cn/molecule-797777.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-[3-(3-bromophenyl)-3-oxopropanoyl]piperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-[3-(3-bromophenyl)-3-oxopropanoyl]piperidine-1-carboxylate
Synonyms
4-[3-(3-Bromo-phenyl)-3-oxo-propionyl]-piperidine-1-carboxylic acid tert-butyl ester
CAS Number
1017781-48-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O9754 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O9754 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.190915  H Acceptors
H Donor LogD (pH = 5.5) 3.9081824 
LogD (pH = 7.4) 3.901303  Log P 3.9082708 
Molar Refractivity 99.4055 cm3 Polarizability 38.387917 Å3
Polar Surface Area 63.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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