3-[4-(2,5-dimethylpiperidin-1-yl)-3-fluorophenyl]prop-2-enoic acid

C16H20FNO2 — CID 77077286

IUPAC3-[4-(2,5-dimethylpiperidin-1-yl)-3-fluorophenyl]prop-2-enoic acid
SMILESCC1CCC(C)N(c2ccc(C=CC(=O)O)cc2F)C1
InChIInChI=1S/C16H20FNO2/c1-11-3-4-12(2)18(10-11)15-7-5-13(9-14(15)17)6-8-16(19)20/h5-9,11-12H,3-4,10H2,1-2H3,(H,19,20)
InChIKeyAXKYKQXWVHGIRI-UHFFFAOYSA-N
MW277.34 g/mol
LogP3.55
Rot. Bonds3

About 3-[4-(2,5-dimethylpiperidin-1-yl)-3-fluorophenyl]prop-2-enoic acid

3-[4-(2,5-dimethylpiperidin-1-yl)-3-fluorophenyl]prop-2-enoic acid (PubChem CID 77077286) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 3-[4-(2,5-dimethylpiperidin-1-yl)-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2,5-dimethylpiperidin-1-yl)-3-fluorophenyl]prop-2-enoic acid
PubChem CID77077286
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name3-[4-(2,5-dimethylpiperidin-1-yl)-3-fluorophenyl]prop-2-enoic acid
SMILESCC1CCC(C)N(c2ccc(C=CC(=O)O)cc2F)C1
InChIInChI=1S/C16H20FNO2/c1-11-3-4-12(2)18(10-11)15-7-5-13(9-14(15)17)6-8-16(19)20/h5-9,11-12H,3-4,10H2,1-2H3,(H,19,20)
InChIKeyAXKYKQXWVHGIRI-UHFFFAOYSA-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': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]prop-2-enoic acid
CID 109375835
(E)-3-[3-(2,5-dimethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid
CID 106531563
3-[3-fluoro-4-(2-methyl-3,5-dioxopiperazin-1-yl)phenyl]prop-2-enoic acid
CID 77111264
3-[3-fluoro-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid
CID 76910087
3-[4-(2-carbamoylpiperidin-1-yl)-3-fluorophenyl]prop-2-enoic acid
CID 76910209
(E)-3-[3-fluoro-4-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375318
3-[3-methyl-4-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 76936142
3-[3,5-difluoro-4-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 76983560
3-[3-(2,5-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 77077272
3-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid
CID 76909521
2-(2,5-dimethylpiperidin-1-yl)-6-fluorobenzoic acid
CID 79511024
3-[4-(2,5-dimethylmorpholin-4-yl)-3-methylphenyl]prop-2-enoic acid
CID 76936160

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-dimethylpiperidin-1-yl)-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2,5-dimethylpiperidin-1-yl)-3-fluorophenyl]prop-2-enoic acid (CID 77077286) is 3-[4-(2,5-dimethylpiperidin-1-yl)-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2,5-dimethylpiperidin-1-yl)-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2,5-dimethylpiperidin-1-yl)-3-fluorophenyl]prop-2-enoic acid is CC1CCC(C)N(c2ccc(C=CC(=O)O)cc2F)C1.
What is the InChIKey of 3-[4-(2,5-dimethylpiperidin-1-yl)-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is AXKYKQXWVHGIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-11-3-4-12(2)18(10-11)15-7-5-13(9-14(15)17)6-8-16(19)20/h5-9,11-12H,3-4,10H2,1-2H3,(H,19,20).
What are the key properties of 3-[4-(2,5-dimethylpiperidin-1-yl)-3-fluorophenyl]prop-2-enoic acid?
3-[4-(2,5-dimethylpiperidin-1-yl)-3-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 3-[4-(2,5-dimethylpiperidin-1-yl)-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 77077286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).