tert-butyl 4-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate

C17H24FNO4S — CID 18538564

IUPACtert-butyl 4-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H24FNO4S/c1-17(2,3)23-16(20)19-10-8-13(9-11-19)12-24(21,22)15-6-4-14(18)5-7-15/h4-7,13H,8-12H2,1-3H3
InChIKeyKPYBPJVDPQMCID-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.25
Rot. Bonds3

About tert-butyl 4-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate

tert-butyl 4-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate (PubChem CID 18538564) has the molecular formula C17H24FNO4S and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl 4-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate
PubChem CID18538564
Molecular FormulaC17H24FNO4S
Molecular Weight357.45 g/mol
Exact Mass357.14
IUPAC Nametert-butyl 4-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H24FNO4S/c1-17(2,3)23-16(20)19-10-8-13(9-11-19)12-24(21,22)15-6-4-14(18)5-7-15/h4-7,13H,8-12H2,1-3H3
InChIKeyKPYBPJVDPQMCID-UHFFFAOYSA-N
XLogP3.25
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate (CID 18538564) is tert-butyl 4-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate?
The InChIKey is KPYBPJVDPQMCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO4S/c1-17(2,3)23-16(20)19-10-8-13(9-11-19)12-24(21,22)15-6-4-14(18)5-7-15/h4-7,13H,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate?
tert-butyl 4-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 18538564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).