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884512-51-0 molecular structure
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tert-butyl 3-(trifluoroacetyl)piperidine-1-carboxylate

ChemBase ID: 63651
Molecular Formular: C12H18F3NO3
Molecular Mass: 281.2714296
Monoisotopic Mass: 281.1238781
SMILES and InChIs

SMILES:
C1C(C(=O)C(F)(F)F)CN(C(=O)OC(C)(C)C)CC1
Canonical SMILES:
O=C(N1CCCC(C1)C(=O)C(F)(F)F)OC(C)(C)C
InChI:
InChI=1S/C12H18F3NO3/c1-11(2,3)19-10(18)16-6-4-5-8(7-16)9(17)12(13,14)15/h8H,4-7H2,1-3H3
InChIKey:
WUIDPMIFPWKNKG-UHFFFAOYSA-N

Cite this record

CBID:63651 http://www.chembase.cn/molecule-63651.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-(trifluoroacetyl)piperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 3-(trifluoroacetyl)piperidine-1-carboxylate
Synonyms
tert-Butyl 3-(2,2,2-trifluoroacetyl)-piperidine-1-carboxylate
tert-Butyl 3-(trifluoroacetyl)piperidine-1-carboxylate
1-(tert-Butoxycarbonyl)-3-(trifluoroacetyl)piperidine
3-(Trifluoroacetyl)piperidine, N-BOC protected
CAS Number
884512-51-0
MDL Number
MFCD11501653
PubChem SID
162029390
PubChem CID
49759206

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 49759206 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.526245  H Acceptors
H Donor LogD (pH = 5.5) 2.781287 
LogD (pH = 7.4) 2.7812865  Log P 2.781287 
Molar Refractivity 62.4777 cm3 Polarizability 23.587786 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
Toxic/Harmful 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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