tert-butyl 4-[2-(4-fluorophenyl)sulfanylethyl]piperidine-1-carboxylate

C18H26FNO2S — CID 18187481

IUPACtert-butyl 4-[2-(4-fluorophenyl)sulfanylethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCSc2ccc(F)cc2)CC1
InChIInChI=1S/C18H26FNO2S/c1-18(2,3)22-17(21)20-11-8-14(9-12-20)10-13-23-16-6-4-15(19)5-7-16/h4-7,14H,8-13H2,1-3H3
InChIKeyZCRLZLHQKKOVFD-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.95
Rot. Bonds4

About tert-butyl 4-[2-(4-fluorophenyl)sulfanylethyl]piperidine-1-carboxylate

tert-butyl 4-[2-(4-fluorophenyl)sulfanylethyl]piperidine-1-carboxylate (PubChem CID 18187481) has the molecular formula C18H26FNO2S and a molecular weight of 339.48 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-fluorophenyl)sulfanylethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-fluorophenyl)sulfanylethyl]piperidine-1-carboxylate
PubChem CID18187481
Molecular FormulaC18H26FNO2S
Molecular Weight339.48 g/mol
Exact Mass339.17
IUPAC Nametert-butyl 4-[2-(4-fluorophenyl)sulfanylethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCSc2ccc(F)cc2)CC1
InChIInChI=1S/C18H26FNO2S/c1-18(2,3)22-17(21)20-11-8-14(9-12-20)10-13-23-16-6-4-15(19)5-7-16/h4-7,14H,8-13H2,1-3H3
InChIKeyZCRLZLHQKKOVFD-UHFFFAOYSA-N
XLogP4.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-fluorophenyl)sulfanylethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-fluorophenyl)sulfanylethyl]piperidine-1-carboxylate (CID 18187481) is tert-butyl 4-[2-(4-fluorophenyl)sulfanylethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-fluorophenyl)sulfanylethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-fluorophenyl)sulfanylethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCSc2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-(4-fluorophenyl)sulfanylethyl]piperidine-1-carboxylate?
The InChIKey is ZCRLZLHQKKOVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FNO2S/c1-18(2,3)22-17(21)20-11-8-14(9-12-20)10-13-23-16-6-4-15(19)5-7-16/h4-7,14H,8-13H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(4-fluorophenyl)sulfanylethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(4-fluorophenyl)sulfanylethyl]piperidine-1-carboxylate has a molecular weight of 339.48 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-fluorophenyl)sulfanylethyl]piperidine-1-carboxylate is sourced from PubChem (CID 18187481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).