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1159825-99-6 molecular structure
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tert-butyl 4-(2,4-difluorobenzoyl)piperidine-1-carboxylate

ChemBase ID: 63727
Molecular Formular: C17H21F2NO3
Molecular Mass: 325.3503464
Monoisotopic Mass: 325.14894998
SMILES and InChIs

SMILES:
C(=O)(N1CCC(C(=O)c2c(F)cc(F)cc2)CC1)OC(C)(C)C
Canonical SMILES:
Fc1ccc(c(c1)F)C(=O)C1CCN(CC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C17H21F2NO3/c1-17(2,3)23-16(22)20-8-6-11(7-9-20)15(21)13-5-4-12(18)10-14(13)19/h4-5,10-11H,6-9H2,1-3H3
InChIKey:
FXYXJKWVTFZJGZ-UHFFFAOYSA-N

Cite this record

CBID:63727 http://www.chembase.cn/molecule-63727.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-(2,4-difluorobenzoyl)piperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(2,4-difluorobenzoyl)piperidine-1-carboxylate
Synonyms
tert-Butyl 4-(2,4-difluorobenzoyl)-piperidine-1-carboxylate
CAS Number
1159825-99-6
MDL Number
MFCD12068396
PubChem SID
162029466
PubChem CID
49760095

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 49760095 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.507207  H Acceptors
H Donor LogD (pH = 5.5) 3.2030683 
LogD (pH = 7.4) 3.2030683  Log P 3.2030683 
Molar Refractivity 82.3203 cm3 Polarizability 31.245289 Å3
Polar Surface Area 46.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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