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1134327-76-6 molecular structure
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tert-butyl 4-(2-fluorobenzoyl)piperidine-1-carboxylate

ChemBase ID: 288888
Molecular Formular: C17H22FNO3
Molecular Mass: 307.3598832
Monoisotopic Mass: 307.15837179
SMILES and InChIs

SMILES:
O=C(N1CCC(C(=O)c2ccccc2F)CC1)OC(C)(C)C
Canonical SMILES:
O=C(N1CCC(CC1)C(=O)c1ccccc1F)OC(C)(C)C
InChI:
InChI=1S/C17H22FNO3/c1-17(2,3)22-16(21)19-10-8-12(9-11-19)15(20)13-6-4-5-7-14(13)18/h4-7,12H,8-11H2,1-3H3
InChIKey:
YYDXZEMJOXFAPV-UHFFFAOYSA-N

Cite this record

CBID:288888 http://www.chembase.cn/molecule-288888.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-(2-fluorobenzoyl)piperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(2-fluorobenzoyl)piperidine-1-carboxylate
Synonyms
tert-Butyl 4-(2-fluorobenzoyl)piperidine-1-carboxylate
CAS Number
1134327-76-6
PubChem SID
180674419
PubChem CID
49760091

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD213247 Please log in.
Data Source Data ID
PubChem 49760091 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.449191  H Acceptors
H Donor LogD (pH = 5.5) 3.0603662 
LogD (pH = 7.4) 3.0603662  Log P 3.0603662 
Molar Refractivity 82.1039 cm3 Polarizability 31.501999 Å3
Polar Surface Area 46.61 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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