tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate

C16H22FNO2S — CID 118159157

IUPACtert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2ccccc2F)CC1
InChIInChI=1S/C16H22FNO2S/c1-16(2,3)20-15(19)18-10-8-12(9-11-18)21-14-7-5-4-6-13(14)17/h4-7,12H,8-11H2,1-3H3
InChIKeyVXHXUKHJOXOSIX-UHFFFAOYSA-N
MW311.42 g/mol
LogP4.32
Rot. Bonds2

About tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate

tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate (PubChem CID 118159157) has the molecular formula C16H22FNO2S and a molecular weight of 311.42 g/mol. Its IUPAC name is tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate
PubChem CID118159157
Molecular FormulaC16H22FNO2S
Molecular Weight311.42 g/mol
Exact Mass311.14
IUPAC Nametert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2ccccc2F)CC1
InChIInChI=1S/C16H22FNO2S/c1-16(2,3)20-15(19)18-10-8-12(9-11-18)21-14-7-5-4-6-13(14)17/h4-7,12H,8-11H2,1-3H3
InChIKeyVXHXUKHJOXOSIX-UHFFFAOYSA-N
XLogP4.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]piperidine-1-carboxylate
CID 142946477
tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylnaphthalen-1-yl]piperazine-1-carboxylate
CID 130367120
tert-butyl 3-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1-carboxylate
CID 156543555
tert-butyl 4-quinoxalin-2-ylsulfanylpiperidine-1-carboxylate
CID 71303203
tert-butyl 4-quinolin-4-ylsulfanylpiperidine-1-carboxylate
CID 141375199
tert-butyl 4-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 134385677
tert-butyl 4-[(E)-2-(2-fluorophenyl)ethenyl]piperidine-1-carboxylate
CID 59686411
tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 53485826
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
tert-butyl 4-(2-methyl-4-nitrophenyl)sulfanylpiperidine-1-carboxylate
CID 162384028
tert-butyl 3-[[(1R)-1-(2-fluorophenyl)ethyl]amino]pyrrolidine-1-carboxylate
CID 103821019
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate (CID 118159157) is tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Sc2ccccc2F)CC1.
What is the InChIKey of tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate?
The InChIKey is VXHXUKHJOXOSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2S/c1-16(2,3)20-15(19)18-10-8-12(9-11-18)21-14-7-5-4-6-13(14)17/h4-7,12H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate?
tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate has a molecular weight of 311.42 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 118159157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).