tert-butyl 4-fluoro-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine-1-carboxylate

C19H28FNO6S2 — CID 69265264

IUPACtert-butyl 4-fluoro-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(CCS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C19H28FNO6S2/c1-18(2,3)27-17(22)21-12-9-19(20,10-13-21)11-14-29(25,26)16-7-5-15(6-8-16)28(4,23)24/h5-8H,9-14H2,1-4H3
InChIKeyUCGQUQXNDQURCO-UHFFFAOYSA-N
MW449.57 g/mol
LogP2.99
Rot. Bonds5

About tert-butyl 4-fluoro-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine-1-carboxylate

tert-butyl 4-fluoro-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine-1-carboxylate (PubChem CID 69265264) has the molecular formula C19H28FNO6S2 and a molecular weight of 449.57 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine-1-carboxylate
PubChem CID69265264
Molecular FormulaC19H28FNO6S2
Molecular Weight449.57 g/mol
Exact Mass449.13
IUPAC Nametert-butyl 4-fluoro-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(CCS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C19H28FNO6S2/c1-18(2,3)27-17(22)21-12-9-19(20,10-13-21)11-14-29(25,26)16-7-5-15(6-8-16)28(4,23)24/h5-8H,9-14H2,1-4H3
InChIKeyUCGQUQXNDQURCO-UHFFFAOYSA-N
XLogP2.99
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine-1-carboxylate (CID 69265264) is tert-butyl 4-fluoro-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(CCS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of tert-butyl 4-fluoro-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine-1-carboxylate?
The InChIKey is UCGQUQXNDQURCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FNO6S2/c1-18(2,3)27-17(22)21-12-9-19(20,10-13-21)11-14-29(25,26)16-7-5-15(6-8-16)28(4,23)24/h5-8H,9-14H2,1-4H3.
What are the key properties of tert-butyl 4-fluoro-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine-1-carboxylate?
tert-butyl 4-fluoro-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine-1-carboxylate has a molecular weight of 449.57 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine-1-carboxylate is sourced from PubChem (CID 69265264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).