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

C16H20FNO2 — CID 106531563

IUPAC(E)-3-[3-(2,5-dimethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid
SMILESCC1CCC(C)N(c2cc(F)cc(/C=C/C(=O)O)c2)C1
InChIInChI=1S/C16H20FNO2/c1-11-3-4-12(2)18(10-11)15-8-13(5-6-16(19)20)7-14(17)9-15/h5-9,11-12H,3-4,10H2,1-2H3,(H,19,20)/b6-5+
InChIKeySPPOAACDJDWZIH-AATRIKPKSA-N
MW277.34 g/mol
LogP3.55
Rot. Bonds3

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

(E)-3-[3-(2,5-dimethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid (PubChem CID 106531563) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is (E)-3-[3-(2,5-dimethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(2,5-dimethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid
PubChem CID106531563
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name(E)-3-[3-(2,5-dimethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid
SMILESCC1CCC(C)N(c2cc(F)cc(/C=C/C(=O)O)c2)C1
InChIInChI=1S/C16H20FNO2/c1-11-3-4-12(2)18(10-11)15-8-13(5-6-16(19)20)7-14(17)9-15/h5-9,11-12H,3-4,10H2,1-2H3,(H,19,20)/b6-5+
InChIKeySPPOAACDJDWZIH-AATRIKPKSA-N
XLogP3.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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-(2,5-dimethylpiperidin-1-yl)-5-fluorobenzaldehyde
CID 106529309
3-[4-(2,5-dimethylpiperidin-1-yl)-3-fluorophenyl]prop-2-enoic acid
CID 77077286
(E)-3-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-fluorophenyl]prop-2-enoic acid
CID 106531560
(E)-3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]prop-2-enoic acid
CID 106531568
3-[3,5-difluoro-4-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 76983560
3-[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 79709395
3-[4-(5-carbamoyl-2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 76910309
(E)-3-[3-fluoro-5-(4-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
CID 106531558
3-[3-(2,5-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 77077272
3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]prop-2-enoic acid
CID 79700779
(E)-3-[3-fluoro-4-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375318
3-[3-fluoro-5-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 79697087

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2,5-dimethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(2,5-dimethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid (CID 106531563) is (E)-3-[3-(2,5-dimethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(2,5-dimethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(2,5-dimethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid is CC1CCC(C)N(c2cc(F)cc(/C=C/C(=O)O)c2)C1.
What is the InChIKey of (E)-3-[3-(2,5-dimethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is SPPOAACDJDWZIH-AATRIKPKSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-11-3-4-12(2)18(10-11)15-8-13(5-6-16(19)20)7-14(17)9-15/h5-9,11-12H,3-4,10H2,1-2H3,(H,19,20)/b6-5+.
What are the key properties of (E)-3-[3-(2,5-dimethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid?
(E)-3-[3-(2,5-dimethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 277.34 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2,5-dimethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 106531563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).