[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate

C18H23F2NO6S — CID 55460078

IUPAC[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)COC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C18H23F2NO6S/c1-18(2,3)27-16(22)11-26-17(23)12-6-8-21(9-7-12)28(24,25)15-10-13(19)4-5-14(15)20/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyJHGNFJOZKHEPPX-UHFFFAOYSA-N
MW419.45 g/mol
LogP2.25
Rot. Bonds5

About [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 55460078) has the molecular formula C18H23F2NO6S and a molecular weight of 419.45 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID55460078
Molecular FormulaC18H23F2NO6S
Molecular Weight419.45 g/mol
Exact Mass419.12
IUPAC Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)COC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C18H23F2NO6S/c1-18(2,3)27-16(22)11-26-17(23)12-6-8-21(9-7-12)28(24,25)15-10-13(19)4-5-14(15)20/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyJHGNFJOZKHEPPX-UHFFFAOYSA-N
XLogP2.25
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 78797808
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 27793157
tert-butyl 4-[1-(2,5-difluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
CID 46511637
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55460150
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 27010595
(6-methoxynaphthalen-2-yl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55554776
(3-methyl-1,2-oxazol-5-yl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 33075196
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55394560
ethyl 1-(5-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 110759367
2-(3-methylphenoxy)ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55394636
(6-chloro-3-pyridinyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 34160582
(4-pyrazol-1-ylphenyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 33075168

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate (CID 55460078) is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate is CC(C)(C)OC(=O)COC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is JHGNFJOZKHEPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2NO6S/c1-18(2,3)27-16(22)11-26-17(23)12-6-8-21(9-7-12)28(24,25)15-10-13(19)4-5-14(15)20/h4-5,10,12H,6-9,11H2,1-3H3.
What are the key properties of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 419.45 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 55460078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).