(3R,4S)-4-tert-butyl-3-fluoro-1-methylsulfonylpiperidine

C10H20FNO2S — CID 171582099

IUPAC(3R,4S)-4-tert-butyl-3-fluoro-1-methylsulfonylpiperidine
SMILESCC(C)(C)[C@@H]1CCN(S(C)(=O)=O)C[C@@H]1F
InChIInChI=1S/C10H20FNO2S/c1-10(2,3)8-5-6-12(7-9(8)11)15(4,13)14/h8-9H,5-7H2,1-4H3/t8-,9+/m1/s1
InChIKeyGHQZLVFDEFUNQU-BDAKNGLRSA-N
MW237.34 g/mol
LogP1.65
Rot. Bonds1

About (3R,4S)-4-tert-butyl-3-fluoro-1-methylsulfonylpiperidine

(3R,4S)-4-tert-butyl-3-fluoro-1-methylsulfonylpiperidine (PubChem CID 171582099) has the molecular formula C10H20FNO2S and a molecular weight of 237.34 g/mol. Its IUPAC name is (3R,4S)-4-tert-butyl-3-fluoro-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name(3R,4S)-4-tert-butyl-3-fluoro-1-methylsulfonylpiperidine
PubChem CID171582099
Molecular FormulaC10H20FNO2S
Molecular Weight237.34 g/mol
Exact Mass237.12
IUPAC Name(3R,4S)-4-tert-butyl-3-fluoro-1-methylsulfonylpiperidine
SMILESCC(C)(C)[C@@H]1CCN(S(C)(=O)=O)C[C@@H]1F
InChIInChI=1S/C10H20FNO2S/c1-10(2,3)8-5-6-12(7-9(8)11)15(4,13)14/h8-9H,5-7H2,1-4H3/t8-,9+/m1/s1
InChIKeyGHQZLVFDEFUNQU-BDAKNGLRSA-N
XLogP1.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Propan-2-yl-1-(trifluoromethylsulfonyl)piperidine
CID 20782490
4-Tert-butyl-1-(trifluoromethylsulfonyl)piperidine
CID 58394662
N-[(2R)-2-ethyl-3,3-dimethylbutyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 58573076
N-(2-ethyl-3,3-dimethylbutyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 58573607
3-Propan-2-yl-1-(trifluoromethylsulfonyl)piperidine
CID 58689229
4-Propan-2-yl-1-(2,2,2-trifluoroethylsulfonyl)piperidine
CID 59921674
N-tert-butyl-N-[3-(fluoromethyl)-4,4-dimethylpentyl]methanesulfonamide
CID 88980747
3-Tert-butyl-4-(fluoromethyl)-1-methylsulfonylpyrrolidine
CID 117878026
(3R,4R)-3,4-dimethyl-1-(2,2,2-trifluoroethylsulfonyl)piperidine
CID 117884544
4-Methyl-1-methylsulfonyl-4-(trifluoromethyl)piperidine
CID 123345054
Difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate
CID 123982039
4-(2-Methylbutan-2-yl)-1-(trifluoromethylsulfonyl)piperidine
CID 126647929

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-tert-butyl-3-fluoro-1-methylsulfonylpiperidine?
The IUPAC name of (3R,4S)-4-tert-butyl-3-fluoro-1-methylsulfonylpiperidine (CID 171582099) is (3R,4S)-4-tert-butyl-3-fluoro-1-methylsulfonylpiperidine.
What is the SMILES notation for (3R,4S)-4-tert-butyl-3-fluoro-1-methylsulfonylpiperidine?
The canonical SMILES for (3R,4S)-4-tert-butyl-3-fluoro-1-methylsulfonylpiperidine is CC(C)(C)[C@@H]1CCN(S(C)(=O)=O)C[C@@H]1F.
What is the InChIKey of (3R,4S)-4-tert-butyl-3-fluoro-1-methylsulfonylpiperidine?
The InChIKey is GHQZLVFDEFUNQU-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H20FNO2S/c1-10(2,3)8-5-6-12(7-9(8)11)15(4,13)14/h8-9H,5-7H2,1-4H3/t8-,9+/m1/s1.
What are the key properties of (3R,4S)-4-tert-butyl-3-fluoro-1-methylsulfonylpiperidine?
(3R,4S)-4-tert-butyl-3-fluoro-1-methylsulfonylpiperidine has a molecular weight of 237.34 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-tert-butyl-3-fluoro-1-methylsulfonylpiperidine is sourced from PubChem (CID 171582099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).