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936497-90-4 molecular structure
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tert-butyl 4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate

ChemBase ID: 804695
Molecular Formular: C17H24FNO3
Molecular Mass: 309.3757632
Monoisotopic Mass: 309.17402185
SMILES and InChIs

SMILES:
C1(CCN(CC1CO)C(=O)OC(C)(C)C)c1ccc(cc1)F
Canonical SMILES:
OCC1CN(CCC1c1ccc(cc1)F)C(=O)OC(C)(C)C
InChI:
InChI=1S/C17H24FNO3/c1-17(2,3)22-16(21)19-9-8-15(13(10-19)11-20)12-4-6-14(18)7-5-12/h4-7,13,15,20H,8-11H2,1-3H3
InChIKey:
ALBDGYQRKQAUJW-UHFFFAOYSA-N

Cite this record

CBID:804695 http://www.chembase.cn/molecule-804695.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
Synonyms
1-BOC-3-HYDROXYMETHYL-4-(4-FLUOROPHENYL)-PIPERIDINE
CAS Number
936497-90-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21840 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21840 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.410509  H Acceptors
H Donor LogD (pH = 5.5) 2.4740567 
LogD (pH = 7.4) 2.4740567  Log P 2.4740567 
Molar Refractivity 82.992 cm3 Polarizability 32.060863 Å3
Polar Surface Area 49.77 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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