3-[5-fluoro-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid

C16H20FNO3 — CID 76909432

IUPAC3-[5-fluoro-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)ccc1CN1CCCCC1CO
InChIInChI=1S/C16H20FNO3/c17-14-6-4-13(12(9-14)5-7-16(20)21)10-18-8-2-1-3-15(18)11-19/h4-7,9,15,19H,1-3,8,10-11H2,(H,20,21)
InChIKeyGHERFTVXXMOJIY-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.27
Rot. Bonds5

About 3-[5-fluoro-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid

3-[5-fluoro-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid (PubChem CID 76909432) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is 3-[5-fluoro-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-fluoro-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
PubChem CID76909432
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name3-[5-fluoro-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)ccc1CN1CCCCC1CO
InChIInChI=1S/C16H20FNO3/c17-14-6-4-13(12(9-14)5-7-16(20)21)10-18-8-2-1-3-15(18)11-19/h4-7,9,15,19H,1-3,8,10-11H2,(H,20,21)
InChIKeyGHERFTVXXMOJIY-UHFFFAOYSA-N
XLogP2.27
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(azepan-1-ylmethyl)-5-fluorophenyl]prop-2-enoic acid
CID 76909181
3-[2-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 76908365
(E)-3-[4-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid
CID 116637205
(E)-3-[3-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid
CID 116637206
(E)-3-[5-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 114799693
(E)-3-[5-fluoro-2-(morpholin-4-ylmethyl)phenyl]prop-2-enoic acid
CID 109375365
(E)-3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 109375335
3-bromo-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 102767097
[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-2-yl]methanol
CID 60684893
2-[(2-ethylpiperidin-1-yl)methyl]-4-fluorobenzoic acid
CID 107907513
[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-2-yl]methanol
CID 103881513
3-[1-[(2,5-difluorophenyl)methyl]piperidin-2-yl]propanoic acid
CID 62215995

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-fluoro-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid (CID 76909432) is 3-[5-fluoro-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-fluoro-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-fluoro-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(F)ccc1CN1CCCCC1CO.
What is the InChIKey of 3-[5-fluoro-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid?
The InChIKey is GHERFTVXXMOJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c17-14-6-4-13(12(9-14)5-7-16(20)21)10-18-8-2-1-3-15(18)11-19/h4-7,9,15,19H,1-3,8,10-11H2,(H,20,21).
What are the key properties of 3-[5-fluoro-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid?
3-[5-fluoro-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid has a molecular weight of 293.34 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76909432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).