[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate

C18H24FNO6S — CID 27010595

IUPAC[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
SMILESCC(C)(C)OC(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C18H24FNO6S/c1-18(2,3)26-16(21)12-25-17(22)13-7-8-14(19)15(11-13)27(23,24)20-9-5-4-6-10-20/h7-8,11H,4-6,9-10,12H2,1-3H3
InChIKeySBBULXZDPKASDP-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.50
Rot. Bonds5

About [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 27010595) has the molecular formula C18H24FNO6S and a molecular weight of 401.46 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
PubChem CID27010595
Molecular FormulaC18H24FNO6S
Molecular Weight401.46 g/mol
Exact Mass401.13
IUPAC Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
SMILESCC(C)(C)OC(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C18H24FNO6S/c1-18(2,3)26-16(21)12-25-17(22)13-7-8-14(19)15(11-13)27(23,24)20-9-5-4-6-10-20/h7-8,11H,4-6,9-10,12H2,1-3H3
InChIKeySBBULXZDPKASDP-UHFFFAOYSA-N
XLogP2.50
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 43000374
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 18277877
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 16528973
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 23877745
[2-(4-ethylanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 2419203
(2-fluorophenyl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 23849342
[2-(2-bromoanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 42967046
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 55315959
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 41070809
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55460078
2-(4-methoxyphenoxy)ethyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 16528975
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 16529092

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate (CID 27010595) is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate is CC(C)(C)OC(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is SBBULXZDPKASDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO6S/c1-18(2,3)26-16(21)12-25-17(22)13-7-8-14(19)15(11-13)27(23,24)20-9-5-4-6-10-20/h7-8,11H,4-6,9-10,12H2,1-3H3.
What are the key properties of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 401.46 g/mol, XLogP of 2.50, 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] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 27010595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).