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416852-82-9 molecular structure
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1-tert-butyl 4-ethyl 4-fluoropiperidine-1,4-dicarboxylate

ChemBase ID: 812694
Molecular Formular: C13H22FNO4
Molecular Mass: 275.3164832
Monoisotopic Mass: 275.15328641
SMILES and InChIs

SMILES:
C1(CCN(CC1)C(=O)OC(C)(C)C)(C(=O)OCC)F
Canonical SMILES:
CCOC(=O)C1(F)CCN(CC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C13H22FNO4/c1-5-18-10(16)13(14)6-8-15(9-7-13)11(17)19-12(2,3)4/h5-9H2,1-4H3
InChIKey:
ABBIQGVRIOLJNV-UHFFFAOYSA-N

Cite this record

CBID:812694 http://www.chembase.cn/molecule-812694.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-tert-butyl 4-ethyl 4-fluoropiperidine-1,4-dicarboxylate
IUPAC Traditional name
1-tert-butyl 4-ethyl 4-fluoropiperidine-1,4-dicarboxylate
Synonyms
ETHYL N-BOC-4-FLUOROPIPERIDINE-4-CARBOXYLATE
CAS Number
416852-82-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33158 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O33158 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5082984  LogD (pH = 7.4) 1.5082984 
Log P 1.5082984  Molar Refractivity 67.3628 cm3
Polarizability 26.43948 Å3 Polar Surface Area 55.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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