(E)-3-[2-(3-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid

C16H20FNO2 — CID 43584816

IUPAC(E)-3-[2-(3-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid
SMILESCCC1CCCN(c2ccc(F)cc2/C=C/C(=O)O)C1
InChIInChI=1S/C16H20FNO2/c1-2-12-4-3-9-18(11-12)15-7-6-14(17)10-13(15)5-8-16(19)20/h5-8,10,12H,2-4,9,11H2,1H3,(H,19,20)/b8-5+
InChIKeyPGIBWDJATMYCIT-VMPITWQZSA-N
MW277.34 g/mol
LogP3.55
Rot. Bonds4

About (E)-3-[2-(3-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid

(E)-3-[2-(3-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid (PubChem CID 43584816) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is (E)-3-[2-(3-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(3-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid
PubChem CID43584816
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name(E)-3-[2-(3-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid
SMILESCCC1CCCN(c2ccc(F)cc2/C=C/C(=O)O)C1
InChIInChI=1S/C16H20FNO2/c1-2-12-4-3-9-18(11-12)15-7-6-14(17)10-13(15)5-8-16(19)20/h5-8,10,12H,2-4,9,11H2,1H3,(H,19,20)/b8-5+
InChIKeyPGIBWDJATMYCIT-VMPITWQZSA-N
XLogP3.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid
CID 76903867
(E)-3-[5-fluoro-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 43313102
(E)-3-[3-chloro-4-(3-ethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 113418200
(E)-3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluorophenyl]prop-2-enoic acid
CID 104959525
2-(3-ethylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid
CID 63514146
N-[[2-(3-ethylpiperidin-1-yl)-5-fluorophenyl]methyl]propan-2-amine
CID 43584751
(E)-3-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluorophenyl]prop-2-enoic acid
CID 81465063
[4-(3-ethylpiperidin-1-yl)-3-fluorophenyl]methanol
CID 43584730
(E)-3-[2-[cyclobutylmethyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid
CID 107400021
5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]benzaldehyde
CID 112626066
1-[3-bromo-4-(3-ethylpiperidin-1-yl)phenyl]ethanone
CID 62910168
[1-(2-amino-4-fluorophenyl)piperidin-3-yl]methanol
CID 43590227

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(3-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(3-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid (CID 43584816) is (E)-3-[2-(3-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(3-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(3-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid is CCC1CCCN(c2ccc(F)cc2/C=C/C(=O)O)C1.
What is the InChIKey of (E)-3-[2-(3-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is PGIBWDJATMYCIT-VMPITWQZSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-2-12-4-3-9-18(11-12)15-7-6-14(17)10-13(15)5-8-16(19)20/h5-8,10,12H,2-4,9,11H2,1H3,(H,19,20)/b8-5+.
What are the key properties of (E)-3-[2-(3-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid?
(E)-3-[2-(3-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 277.34 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 43584816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).