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

C17H22FNO2 — CID 76936253

IUPAC3-[4-[(2,3-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid
SMILESCC1CCCN(Cc2ccc(C=CC(=O)O)cc2F)C1C
InChIInChI=1S/C17H22FNO2/c1-12-4-3-9-19(13(12)2)11-15-7-5-14(10-16(15)18)6-8-17(20)21/h5-8,10,12-13H,3-4,9,11H2,1-2H3,(H,20,21)
InChIKeyLXMOJJBNCRWJKT-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.54
Rot. Bonds4

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

3-[4-[(2,3-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid (PubChem CID 76936253) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-[4-[(2,3-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(2,3-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid
PubChem CID76936253
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name3-[4-[(2,3-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid
SMILESCC1CCCN(Cc2ccc(C=CC(=O)O)cc2F)C1C
InChIInChI=1S/C17H22FNO2/c1-12-4-3-9-19(13(12)2)11-15-7-5-14(10-16(15)18)6-8-17(20)21/h5-8,10,12-13H,3-4,9,11H2,1-2H3,(H,20,21)
InChIKeyLXMOJJBNCRWJKT-UHFFFAOYSA-N
XLogP3.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-[(2,3-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[3-fluoro-4-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375318
3-[3-fluoro-4-[(3-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909489
3-[3-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76908251
(E)-3-[3-fluoro-4-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 102964669
3-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid
CID 76909521
3-[(2,3-dimethylpiperidin-1-yl)methyl]-4-fluorobenzoic acid
CID 63067272
(E)-3-[5-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 62123422
3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid
CID 76987289
3-[4-(2,3-dimethylpiperidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid
CID 76983668
(E)-3-[3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375484
4-[(2,3-dimethylpiperidin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76936229
3-[3-fluoro-4-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-enoic acid
CID 76979620

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,3-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(2,3-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid (CID 76936253) is 3-[4-[(2,3-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(2,3-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(2,3-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid is CC1CCCN(Cc2ccc(C=CC(=O)O)cc2F)C1C.
What is the InChIKey of 3-[4-[(2,3-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is LXMOJJBNCRWJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-12-4-3-9-19(13(12)2)11-15-7-5-14(10-16(15)18)6-8-17(20)21/h5-8,10,12-13H,3-4,9,11H2,1-2H3,(H,20,21).
What are the key properties of 3-[4-[(2,3-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid?
3-[4-[(2,3-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 291.37 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,3-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76936253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).