tert-butyl 3-(4-fluorophenyl)sulfanylpiperidine-1-carboxylate

C16H22FNO2S — CID 86629958

IUPACtert-butyl 3-(4-fluorophenyl)sulfanylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Sc2ccc(F)cc2)C1
InChIInChI=1S/C16H22FNO2S/c1-16(2,3)20-15(19)18-10-4-5-14(11-18)21-13-8-6-12(17)7-9-13/h6-9,14H,4-5,10-11H2,1-3H3
InChIKeyHTNXEWZEINVTIU-UHFFFAOYSA-N
MW311.42 g/mol
LogP4.32
Rot. Bonds2

About tert-butyl 3-(4-fluorophenyl)sulfanylpiperidine-1-carboxylate

tert-butyl 3-(4-fluorophenyl)sulfanylpiperidine-1-carboxylate (PubChem CID 86629958) has the molecular formula C16H22FNO2S and a molecular weight of 311.42 g/mol. Its IUPAC name is tert-butyl 3-(4-fluorophenyl)sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-fluorophenyl)sulfanylpiperidine-1-carboxylate
PubChem CID86629958
Molecular FormulaC16H22FNO2S
Molecular Weight311.42 g/mol
Exact Mass311.14
IUPAC Nametert-butyl 3-(4-fluorophenyl)sulfanylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Sc2ccc(F)cc2)C1
InChIInChI=1S/C16H22FNO2S/c1-16(2,3)20-15(19)18-10-4-5-14(11-18)21-13-8-6-12(17)7-9-13/h6-9,14H,4-5,10-11H2,1-3H3
InChIKeyHTNXEWZEINVTIU-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-fluorophenyl)sulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-fluorophenyl)sulfanylpiperidine-1-carboxylate (CID 86629958) is tert-butyl 3-(4-fluorophenyl)sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-fluorophenyl)sulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-fluorophenyl)sulfanylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Sc2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl 3-(4-fluorophenyl)sulfanylpiperidine-1-carboxylate?
The InChIKey is HTNXEWZEINVTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2S/c1-16(2,3)20-15(19)18-10-4-5-14(11-18)21-13-8-6-12(17)7-9-13/h6-9,14H,4-5,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-(4-fluorophenyl)sulfanylpiperidine-1-carboxylate?
tert-butyl 3-(4-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 3-(4-fluorophenyl)sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 86629958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).