2-fluoro-4-[2-[3-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]benzoic acid

C16H20FNO4 — CID 167955546

IUPAC2-fluoro-4-[2-[3-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]benzoic acid
SMILESO=C(O)c1ccc(CC(=O)N2CCCC(CCO)C2)cc1F
InChIInChI=1S/C16H20FNO4/c17-14-8-12(3-4-13(14)16(21)22)9-15(20)18-6-1-2-11(10-18)5-7-19/h3-4,8,11,19H,1-2,5-7,9-10H2,(H,21,22)
InChIKeyBHDPBGBWAGXOEM-UHFFFAOYSA-N
MW309.34 g/mol
LogP1.69
Rot. Bonds5

About 2-fluoro-4-[2-[3-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]benzoic acid

2-fluoro-4-[2-[3-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]benzoic acid (PubChem CID 167955546) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-fluoro-4-[2-[3-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[2-[3-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]benzoic acid
PubChem CID167955546
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Name2-fluoro-4-[2-[3-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]benzoic acid
SMILESO=C(O)c1ccc(CC(=O)N2CCCC(CCO)C2)cc1F
InChIInChI=1S/C16H20FNO4/c17-14-8-12(3-4-13(14)16(21)22)9-15(20)18-6-1-2-11(10-18)5-7-19/h3-4,8,11,19H,1-2,5-7,9-10H2,(H,21,22)
InChIKeyBHDPBGBWAGXOEM-UHFFFAOYSA-N
XLogP1.69
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3R)-1-[2-(3,4-difluorophenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124701583
1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 62372342
1-[3-(bromomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 80661179
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 115746612
1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 62371471
2-(2,3-dihydro-1H-inden-5-yl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115775126
2-(4-ethoxyphenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62355915
1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone
CID 176515881
4-[2-[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-2-oxoethyl]-2-fluorobenzoic acid
CID 167801021
1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone;hydrochloride
CID 176515880
(5-chloro-2-fluorophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62372699
1-(3-aminopiperidin-1-yl)-2-(4-fluoro-3-methylphenyl)ethanone
CID 115277195

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-[3-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[2-[3-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]benzoic acid (CID 167955546) is 2-fluoro-4-[2-[3-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[2-[3-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[2-[3-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]benzoic acid is O=C(O)c1ccc(CC(=O)N2CCCC(CCO)C2)cc1F.
What is the InChIKey of 2-fluoro-4-[2-[3-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]benzoic acid?
The InChIKey is BHDPBGBWAGXOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO4/c17-14-8-12(3-4-13(14)16(21)22)9-15(20)18-6-1-2-11(10-18)5-7-19/h3-4,8,11,19H,1-2,5-7,9-10H2,(H,21,22).
What are the key properties of 2-fluoro-4-[2-[3-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]benzoic acid?
2-fluoro-4-[2-[3-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]benzoic acid has a molecular weight of 309.34 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-[3-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 167955546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).