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

C16H22FNO2S — CID 118159225

IUPACtert-butyl 4-(3-fluorophenyl)sulfanylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2cccc(F)c2)CC1
InChIInChI=1S/C16H22FNO2S/c1-16(2,3)20-15(19)18-9-7-13(8-10-18)21-14-6-4-5-12(17)11-14/h4-6,11,13H,7-10H2,1-3H3
InChIKeyOZNUODLKVJMEIH-UHFFFAOYSA-N
MW311.42 g/mol
LogP4.32
Rot. Bonds2

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

tert-butyl 4-(3-fluorophenyl)sulfanylpiperidine-1-carboxylate (PubChem CID 118159225) has the molecular formula C16H22FNO2S and a molecular weight of 311.42 g/mol. Its IUPAC name is tert-butyl 4-(3-fluorophenyl)sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-fluorophenyl)sulfanylpiperidine-1-carboxylate
PubChem CID118159225
Molecular FormulaC16H22FNO2S
Molecular Weight311.42 g/mol
Exact Mass311.14
IUPAC Nametert-butyl 4-(3-fluorophenyl)sulfanylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2cccc(F)c2)CC1
InChIInChI=1S/C16H22FNO2S/c1-16(2,3)20-15(19)18-9-7-13(8-10-18)21-14-6-4-5-12(17)11-14/h4-6,11,13H,7-10H2,1-3H3
InChIKeyOZNUODLKVJMEIH-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 4-(3-fluorophenyl)sulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-fluorophenyl)sulfanylpiperidine-1-carboxylate (CID 118159225) is tert-butyl 4-(3-fluorophenyl)sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-fluorophenyl)sulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-fluorophenyl)sulfanylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Sc2cccc(F)c2)CC1.
What is the InChIKey of tert-butyl 4-(3-fluorophenyl)sulfanylpiperidine-1-carboxylate?
The InChIKey is OZNUODLKVJMEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2S/c1-16(2,3)20-15(19)18-9-7-13(8-10-18)21-14-6-4-5-12(17)11-14/h4-6,11,13H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-(3-fluorophenyl)sulfanylpiperidine-1-carboxylate?
tert-butyl 4-(3-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-(3-fluorophenyl)sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 118159225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).