tert-butyl 3-fluoro-4-methylsulfanylpiperidine-1-carboxylate

C11H20FNO2S — CID 118661711

IUPACtert-butyl 3-fluoro-4-methylsulfanylpiperidine-1-carboxylate
SMILESCSC1CCN(C(=O)OC(C)(C)C)CC1F
InChIInChI=1S/C11H20FNO2S/c1-11(2,3)15-10(14)13-6-5-9(16-4)8(12)7-13/h8-9H,5-7H2,1-4H3
InChIKeyQMDRKTNKLJTMHQ-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.70
Rot. Bonds1

About tert-butyl 3-fluoro-4-methylsulfanylpiperidine-1-carboxylate

tert-butyl 3-fluoro-4-methylsulfanylpiperidine-1-carboxylate (PubChem CID 118661711) has the molecular formula C11H20FNO2S and a molecular weight of 249.35 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-methylsulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-methylsulfanylpiperidine-1-carboxylate
PubChem CID118661711
Molecular FormulaC11H20FNO2S
Molecular Weight249.35 g/mol
Exact Mass249.12
IUPAC Nametert-butyl 3-fluoro-4-methylsulfanylpiperidine-1-carboxylate
SMILESCSC1CCN(C(=O)OC(C)(C)C)CC1F
InChIInChI=1S/C11H20FNO2S/c1-11(2,3)15-10(14)13-6-5-9(16-4)8(12)7-13/h8-9H,5-7H2,1-4H3
InChIKeyQMDRKTNKLJTMHQ-UHFFFAOYSA-N
XLogP2.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-methylsulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-4-methylsulfanylpiperidine-1-carboxylate (CID 118661711) is tert-butyl 3-fluoro-4-methylsulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-4-methylsulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-4-methylsulfanylpiperidine-1-carboxylate is CSC1CCN(C(=O)OC(C)(C)C)CC1F.
What is the InChIKey of tert-butyl 3-fluoro-4-methylsulfanylpiperidine-1-carboxylate?
The InChIKey is QMDRKTNKLJTMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20FNO2S/c1-11(2,3)15-10(14)13-6-5-9(16-4)8(12)7-13/h8-9H,5-7H2,1-4H3.
What are the key properties of tert-butyl 3-fluoro-4-methylsulfanylpiperidine-1-carboxylate?
tert-butyl 3-fluoro-4-methylsulfanylpiperidine-1-carboxylate has a molecular weight of 249.35 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-4-methylsulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 118661711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).