3-(3-fluorophenyl)-2-methyl-2-(4-methylpiperidin-1-yl)propanoic acid

C16H22FNO2 — CID 84752388

IUPAC3-(3-fluorophenyl)-2-methyl-2-(4-methylpiperidin-1-yl)propanoic acid
SMILESCC1CCN(C(C)(Cc2cccc(F)c2)C(=O)O)CC1
InChIInChI=1S/C16H22FNO2/c1-12-6-8-18(9-7-12)16(2,15(19)20)11-13-4-3-5-14(17)10-13/h3-5,10,12H,6-9,11H2,1-2H3,(H,19,20)
InChIKeyVXRFXDAAKUGLNC-UHFFFAOYSA-N
MW279.35 g/mol
LogP2.94
Rot. Bonds4

About 3-(3-fluorophenyl)-2-methyl-2-(4-methylpiperidin-1-yl)propanoic acid

3-(3-fluorophenyl)-2-methyl-2-(4-methylpiperidin-1-yl)propanoic acid (PubChem CID 84752388) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-2-methyl-2-(4-methylpiperidin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-fluorophenyl)-2-methyl-2-(4-methylpiperidin-1-yl)propanoic acid
PubChem CID84752388
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Name3-(3-fluorophenyl)-2-methyl-2-(4-methylpiperidin-1-yl)propanoic acid
SMILESCC1CCN(C(C)(Cc2cccc(F)c2)C(=O)O)CC1
InChIInChI=1S/C16H22FNO2/c1-12-6-8-18(9-7-12)16(2,15(19)20)11-13-4-3-5-14(17)10-13/h3-5,10,12H,6-9,11H2,1-2H3,(H,19,20)
InChIKeyVXRFXDAAKUGLNC-UHFFFAOYSA-N
XLogP2.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclopropyl-3-(3-fluorophenyl)-2-methylpropanoic acid
CID 83153866
2,2,2-trifluoro-N-[[1-[1-(3-fluorophenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]acetamide
CID 142459335
2-(3-fluorophenyl)-N-(4-methylcyclohexyl)acetamide
CID 78786047
2-(cyclohexylamino)-3-(3-fluorophenyl)-2-methylpropanoic acid
CID 114832131
2-methyl-3-(3-nitrophenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 84747123
3-(3-fluorophenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]propanoic acid
CID 53215791
2-fluoro-4-(3-fluorophenyl)-2-methylbutanoic acid
CID 83855515
2-(dipropylamino)-3-(3-fluorophenyl)-2-methylpropanoic acid
CID 84752374
2-(3-fluorophenyl)-1-(1-hydroxy-4-methylcyclohexyl)ethanone
CID 103450824
1-(4-amino-3-methylpiperidin-1-yl)-2-(3-fluorophenyl)ethanone;hydrochloride
CID 119260933
1-fluoro-3-[4-(4-methylcyclohexyl)butyl]benzene
CID 54167085
methyl 2-(cyclopropylamino)-3-(3-fluorophenyl)-2-methylpropanoate
CID 114832026

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-2-methyl-2-(4-methylpiperidin-1-yl)propanoic acid?
The IUPAC name of 3-(3-fluorophenyl)-2-methyl-2-(4-methylpiperidin-1-yl)propanoic acid (CID 84752388) is 3-(3-fluorophenyl)-2-methyl-2-(4-methylpiperidin-1-yl)propanoic acid.
What is the SMILES notation for 3-(3-fluorophenyl)-2-methyl-2-(4-methylpiperidin-1-yl)propanoic acid?
The canonical SMILES for 3-(3-fluorophenyl)-2-methyl-2-(4-methylpiperidin-1-yl)propanoic acid is CC1CCN(C(C)(Cc2cccc(F)c2)C(=O)O)CC1.
What is the InChIKey of 3-(3-fluorophenyl)-2-methyl-2-(4-methylpiperidin-1-yl)propanoic acid?
The InChIKey is VXRFXDAAKUGLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-12-6-8-18(9-7-12)16(2,15(19)20)11-13-4-3-5-14(17)10-13/h3-5,10,12H,6-9,11H2,1-2H3,(H,19,20).
What are the key properties of 3-(3-fluorophenyl)-2-methyl-2-(4-methylpiperidin-1-yl)propanoic acid?
3-(3-fluorophenyl)-2-methyl-2-(4-methylpiperidin-1-yl)propanoic acid has a molecular weight of 279.35 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-2-methyl-2-(4-methylpiperidin-1-yl)propanoic acid is sourced from PubChem (CID 84752388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).