methyl 3-(1-acetylpiperidin-4-yl)-6-fluoro-1-benzofuran-2-carboxylate

C17H18FNO4 — CID 10041617

IUPACmethyl 3-(1-acetylpiperidin-4-yl)-6-fluoro-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2cc(F)ccc2c1C1CCN(C(C)=O)CC1
InChIInChI=1S/C17H18FNO4/c1-10(20)19-7-5-11(6-8-19)15-13-4-3-12(18)9-14(13)23-16(15)17(21)22-2/h3-4,9,11H,5-8H2,1-2H3
InChIKeyTVJSNCJEKUXLKT-UHFFFAOYSA-N
MW319.33 g/mol
LogP3.08
Rot. Bonds2

About methyl 3-(1-acetylpiperidin-4-yl)-6-fluoro-1-benzofuran-2-carboxylate

methyl 3-(1-acetylpiperidin-4-yl)-6-fluoro-1-benzofuran-2-carboxylate (PubChem CID 10041617) has the molecular formula C17H18FNO4 and a molecular weight of 319.33 g/mol. Its IUPAC name is methyl 3-(1-acetylpiperidin-4-yl)-6-fluoro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1-acetylpiperidin-4-yl)-6-fluoro-1-benzofuran-2-carboxylate
PubChem CID10041617
Molecular FormulaC17H18FNO4
Molecular Weight319.33 g/mol
Exact Mass319.12
IUPAC Namemethyl 3-(1-acetylpiperidin-4-yl)-6-fluoro-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2cc(F)ccc2c1C1CCN(C(C)=O)CC1
InChIInChI=1S/C17H18FNO4/c1-10(20)19-7-5-11(6-8-19)15-13-4-3-12(18)9-14(13)23-16(15)17(21)22-2/h3-4,9,11H,5-8H2,1-2H3
InChIKeyTVJSNCJEKUXLKT-UHFFFAOYSA-N
XLogP3.08
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-acetylpiperidin-4-yl)-6-fluoro-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 3-(1-acetylpiperidin-4-yl)-6-fluoro-1-benzofuran-2-carboxylate (CID 10041617) is methyl 3-(1-acetylpiperidin-4-yl)-6-fluoro-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 3-(1-acetylpiperidin-4-yl)-6-fluoro-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 3-(1-acetylpiperidin-4-yl)-6-fluoro-1-benzofuran-2-carboxylate is COC(=O)c1oc2cc(F)ccc2c1C1CCN(C(C)=O)CC1.
What is the InChIKey of methyl 3-(1-acetylpiperidin-4-yl)-6-fluoro-1-benzofuran-2-carboxylate?
The InChIKey is TVJSNCJEKUXLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4/c1-10(20)19-7-5-11(6-8-19)15-13-4-3-12(18)9-14(13)23-16(15)17(21)22-2/h3-4,9,11H,5-8H2,1-2H3.
What are the key properties of methyl 3-(1-acetylpiperidin-4-yl)-6-fluoro-1-benzofuran-2-carboxylate?
methyl 3-(1-acetylpiperidin-4-yl)-6-fluoro-1-benzofuran-2-carboxylate has a molecular weight of 319.33 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-acetylpiperidin-4-yl)-6-fluoro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 10041617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).