2-[4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]butanoic acid

C23H26FNO6S — CID 154699254

IUPAC2-[4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]butanoic acid
SMILESCCC(C(=O)O)N1CCC(COc2ccc(-c3ccc4c(c3)OCS4(=O)=O)cc2F)CC1
InChIInChI=1S/C23H26FNO6S/c1-2-19(23(26)27)25-9-7-15(8-10-25)13-30-20-5-3-16(11-18(20)24)17-4-6-22-21(12-17)31-14-32(22,28)29/h3-6,11-12,15,19H,2,7-10,13-14H2,1H3,(H,26,27)
InChIKeyGSKJAEKHRSMRDE-UHFFFAOYSA-N
MW463.53 g/mol
LogP3.57
Rot. Bonds7

About 2-[4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]butanoic acid

2-[4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]butanoic acid (PubChem CID 154699254) has the molecular formula C23H26FNO6S and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-[4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]butanoic acid
PubChem CID154699254
Molecular FormulaC23H26FNO6S
Molecular Weight463.53 g/mol
Exact Mass463.15
IUPAC Name2-[4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]butanoic acid
SMILESCCC(C(=O)O)N1CCC(COc2ccc(-c3ccc4c(c3)OCS4(=O)=O)cc2F)CC1
InChIInChI=1S/C23H26FNO6S/c1-2-19(23(26)27)25-9-7-15(8-10-25)13-30-20-5-3-16(11-18(20)24)17-4-6-22-21(12-17)31-14-32(22,28)29/h3-6,11-12,15,19H,2,7-10,13-14H2,1H3,(H,26,27)
InChIKeyGSKJAEKHRSMRDE-UHFFFAOYSA-N
XLogP3.57
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]butanoic acid?
The IUPAC name of 2-[4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]butanoic acid (CID 154699254) is 2-[4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]butanoic acid.
What is the SMILES notation for 2-[4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]butanoic acid?
The canonical SMILES for 2-[4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]butanoic acid is CCC(C(=O)O)N1CCC(COc2ccc(-c3ccc4c(c3)OCS4(=O)=O)cc2F)CC1.
What is the InChIKey of 2-[4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]butanoic acid?
The InChIKey is GSKJAEKHRSMRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO6S/c1-2-19(23(26)27)25-9-7-15(8-10-25)13-30-20-5-3-16(11-18(20)24)17-4-6-22-21(12-17)31-14-32(22,28)29/h3-6,11-12,15,19H,2,7-10,13-14H2,1H3,(H,26,27).
What are the key properties of 2-[4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]butanoic acid?
2-[4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]butanoic acid has a molecular weight of 463.53 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]butanoic acid is sourced from PubChem (CID 154699254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).