3-[2-fluoro-5-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid

C15H18FNO3 — CID 76908281

IUPAC3-[2-fluoro-5-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(CN2CCC(O)CC2)ccc1F
InChIInChI=1S/C15H18FNO3/c16-14-3-1-11(9-12(14)2-4-15(19)20)10-17-7-5-13(18)6-8-17/h1-4,9,13,18H,5-8,10H2,(H,19,20)
InChIKeyQKCJUWIMCAVAPO-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.88
Rot. Bonds4

About 3-[2-fluoro-5-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid

3-[2-fluoro-5-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 76908281) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is 3-[2-fluoro-5-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-fluoro-5-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID76908281
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name3-[2-fluoro-5-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(CN2CCC(O)CC2)ccc1F
InChIInChI=1S/C15H18FNO3/c16-14-3-1-11(9-12(14)2-4-15(19)20)10-17-7-5-13(18)6-8-17/h1-4,9,13,18H,5-8,10H2,(H,19,20)
InChIKeyQKCJUWIMCAVAPO-UHFFFAOYSA-N
XLogP1.88
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.88
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

(E)-3-[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-enoic acid
CID 109375403
3-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 76981314
(E)-3-[2-fluoro-5-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 94233075
3-[5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid
CID 76939955
3-[3-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76908251
3-[5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid
CID 76987294
3-[2-fluoro-5-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77000639
2-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
CID 106699274
1-[(4-chlorophenyl)methyl]piperidin-4-ol
CID 764482
(E)-3-[5-(2-cyclopropylethoxymethyl)-2-fluorophenyl]prop-2-enoic acid
CID 106203860
(3-fluoro-4-hydroxyphenyl)-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methanone
CID 90671403
methyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate
CID 103749166

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-fluoro-5-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid (CID 76908281) is 3-[2-fluoro-5-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-fluoro-5-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-fluoro-5-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(CN2CCC(O)CC2)ccc1F.
What is the InChIKey of 3-[2-fluoro-5-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is QKCJUWIMCAVAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3/c16-14-3-1-11(9-12(14)2-4-15(19)20)10-17-7-5-13(18)6-8-17/h1-4,9,13,18H,5-8,10H2,(H,19,20).
What are the key properties of 3-[2-fluoro-5-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
3-[2-fluoro-5-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 279.31 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).