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

C16H21F2NO2S — CID 96846055

IUPACtert-butyl (3R)-3-(3,4-difluorophenyl)sulfanylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Sc2ccc(F)c(F)c2)C1
InChIInChI=1S/C16H21F2NO2S/c1-16(2,3)21-15(20)19-8-4-5-12(10-19)22-11-6-7-13(17)14(18)9-11/h6-7,9,12H,4-5,8,10H2,1-3H3/t12-/m1/s1
InChIKeyJPGWYBZSLIGACY-GFCCVEGCSA-N
MW329.41 g/mol
LogP4.46
Rot. Bonds2

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

tert-butyl (3R)-3-(3,4-difluorophenyl)sulfanylpiperidine-1-carboxylate (PubChem CID 96846055) has the molecular formula C16H21F2NO2S and a molecular weight of 329.41 g/mol. Its IUPAC name is tert-butyl (3R)-3-(3,4-difluorophenyl)sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(3,4-difluorophenyl)sulfanylpiperidine-1-carboxylate
PubChem CID96846055
Molecular FormulaC16H21F2NO2S
Molecular Weight329.41 g/mol
Exact Mass329.13
IUPAC Nametert-butyl (3R)-3-(3,4-difluorophenyl)sulfanylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Sc2ccc(F)c(F)c2)C1
InChIInChI=1S/C16H21F2NO2S/c1-16(2,3)21-15(20)19-8-4-5-12(10-19)22-11-6-7-13(17)14(18)9-11/h6-7,9,12H,4-5,8,10H2,1-3H3/t12-/m1/s1
InChIKeyJPGWYBZSLIGACY-GFCCVEGCSA-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 (3R)-3-(3,4-difluorophenyl)sulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(3,4-difluorophenyl)sulfanylpiperidine-1-carboxylate (CID 96846055) is tert-butyl (3R)-3-(3,4-difluorophenyl)sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(3,4-difluorophenyl)sulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(3,4-difluorophenyl)sulfanylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Sc2ccc(F)c(F)c2)C1.
What is the InChIKey of tert-butyl (3R)-3-(3,4-difluorophenyl)sulfanylpiperidine-1-carboxylate?
The InChIKey is JPGWYBZSLIGACY-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21F2NO2S/c1-16(2,3)21-15(20)19-8-4-5-12(10-19)22-11-6-7-13(17)14(18)9-11/h6-7,9,12H,4-5,8,10H2,1-3H3/t12-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(3,4-difluorophenyl)sulfanylpiperidine-1-carboxylate?
tert-butyl (3R)-3-(3,4-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 (3R)-3-(3,4-difluorophenyl)sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 96846055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).