tert-butyl 4-(3,5-difluorophenyl)sulfanylpiperidine-1-carboxylate

C16H21F2NO2S — CID 177337482

IUPACtert-butyl 4-(3,5-difluorophenyl)sulfanylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C16H21F2NO2S/c1-16(2,3)21-15(20)19-6-4-13(5-7-19)22-14-9-11(17)8-12(18)10-14/h8-10,13H,4-7H2,1-3H3
InChIKeyCQELSXSQLRCALV-UHFFFAOYSA-N
MW329.41 g/mol
LogP4.46
Rot. Bonds2

About tert-butyl 4-(3,5-difluorophenyl)sulfanylpiperidine-1-carboxylate

tert-butyl 4-(3,5-difluorophenyl)sulfanylpiperidine-1-carboxylate (PubChem CID 177337482) has the molecular formula C16H21F2NO2S and a molecular weight of 329.41 g/mol. Its IUPAC name is tert-butyl 4-(3,5-difluorophenyl)sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3,5-difluorophenyl)sulfanylpiperidine-1-carboxylate
PubChem CID177337482
Molecular FormulaC16H21F2NO2S
Molecular Weight329.41 g/mol
Exact Mass329.13
IUPAC Nametert-butyl 4-(3,5-difluorophenyl)sulfanylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C16H21F2NO2S/c1-16(2,3)21-15(20)19-6-4-13(5-7-19)22-14-9-11(17)8-12(18)10-14/h8-10,13H,4-7H2,1-3H3
InChIKeyCQELSXSQLRCALV-UHFFFAOYSA-N
XLogP4.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,5-difluorophenyl)sulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3,5-difluorophenyl)sulfanylpiperidine-1-carboxylate (CID 177337482) is tert-butyl 4-(3,5-difluorophenyl)sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3,5-difluorophenyl)sulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3,5-difluorophenyl)sulfanylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Sc2cc(F)cc(F)c2)CC1.
What is the InChIKey of tert-butyl 4-(3,5-difluorophenyl)sulfanylpiperidine-1-carboxylate?
The InChIKey is CQELSXSQLRCALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO2S/c1-16(2,3)21-15(20)19-6-4-13(5-7-19)22-14-9-11(17)8-12(18)10-14/h8-10,13H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(3,5-difluorophenyl)sulfanylpiperidine-1-carboxylate?
tert-butyl 4-(3,5-difluorophenyl)sulfanylpiperidine-1-carboxylate has a molecular weight of 329.41 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,5-difluorophenyl)sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 177337482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).