3-[(3,5-dimethylpiperidin-1-yl)methyl]-7-fluoro-1-benzofuran-2-carboxylic acid

C17H20FNO3 — CID 82187801

IUPAC3-[(3,5-dimethylpiperidin-1-yl)methyl]-7-fluoro-1-benzofuran-2-carboxylic acid
SMILESCC1CC(C)CN(Cc2c(C(=O)O)oc3c(F)cccc23)C1
InChIInChI=1S/C17H20FNO3/c1-10-6-11(2)8-19(7-10)9-13-12-4-3-5-14(18)15(12)22-16(13)17(20)21/h3-5,10-11H,6-9H2,1-2H3,(H,20,21)
InChIKeyLCDJXGKPOSPCIC-UHFFFAOYSA-N
MW305.35 g/mol
LogP3.75
Rot. Bonds3

About 3-[(3,5-dimethylpiperidin-1-yl)methyl]-7-fluoro-1-benzofuran-2-carboxylic acid

3-[(3,5-dimethylpiperidin-1-yl)methyl]-7-fluoro-1-benzofuran-2-carboxylic acid (PubChem CID 82187801) has the molecular formula C17H20FNO3 and a molecular weight of 305.35 g/mol. Its IUPAC name is 3-[(3,5-dimethylpiperidin-1-yl)methyl]-7-fluoro-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3,5-dimethylpiperidin-1-yl)methyl]-7-fluoro-1-benzofuran-2-carboxylic acid
PubChem CID82187801
Molecular FormulaC17H20FNO3
Molecular Weight305.35 g/mol
Exact Mass305.14
IUPAC Name3-[(3,5-dimethylpiperidin-1-yl)methyl]-7-fluoro-1-benzofuran-2-carboxylic acid
SMILESCC1CC(C)CN(Cc2c(C(=O)O)oc3c(F)cccc23)C1
InChIInChI=1S/C17H20FNO3/c1-10-6-11(2)8-19(7-10)9-13-12-4-3-5-14(18)15(12)22-16(13)17(20)21/h3-5,10-11H,6-9H2,1-2H3,(H,20,21)
InChIKeyLCDJXGKPOSPCIC-UHFFFAOYSA-N
XLogP3.75
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-fluoro-3-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 82187810
7-chloro-3-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 82187792
7-fluoro-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid
CID 114358978
3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943269
3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid
CID 40801162
(4-ethylpiperazin-1-yl)-(7-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 42510639
(2,6-difluorophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 898638
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 8540195
7-fluoro-3-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 82187610
3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid
CID 63164375
3-[(3-methoxypyrrolidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 103535116
3-chloro-2-[(3,5-dimethylpiperidin-1-yl)methyl]phenol
CID 82974860

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylpiperidin-1-yl)methyl]-7-fluoro-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[(3,5-dimethylpiperidin-1-yl)methyl]-7-fluoro-1-benzofuran-2-carboxylic acid (CID 82187801) is 3-[(3,5-dimethylpiperidin-1-yl)methyl]-7-fluoro-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[(3,5-dimethylpiperidin-1-yl)methyl]-7-fluoro-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[(3,5-dimethylpiperidin-1-yl)methyl]-7-fluoro-1-benzofuran-2-carboxylic acid is CC1CC(C)CN(Cc2c(C(=O)O)oc3c(F)cccc23)C1.
What is the InChIKey of 3-[(3,5-dimethylpiperidin-1-yl)methyl]-7-fluoro-1-benzofuran-2-carboxylic acid?
The InChIKey is LCDJXGKPOSPCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO3/c1-10-6-11(2)8-19(7-10)9-13-12-4-3-5-14(18)15(12)22-16(13)17(20)21/h3-5,10-11H,6-9H2,1-2H3,(H,20,21).
What are the key properties of 3-[(3,5-dimethylpiperidin-1-yl)methyl]-7-fluoro-1-benzofuran-2-carboxylic acid?
3-[(3,5-dimethylpiperidin-1-yl)methyl]-7-fluoro-1-benzofuran-2-carboxylic acid has a molecular weight of 305.35 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylpiperidin-1-yl)methyl]-7-fluoro-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 82187801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).