2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-3-yl]-2-methylpropanoic acid

C18H24FNO3 — CID 86782835

IUPAC2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(C(=O)CCc2cccc(F)c2)C1
InChIInChI=1S/C18H24FNO3/c1-18(2,17(22)23)14-6-4-10-20(12-14)16(21)9-8-13-5-3-7-15(19)11-13/h3,5,7,11,14H,4,6,8-10,12H2,1-2H3,(H,22,23)
InChIKeyPJERWQZEPDGDBF-UHFFFAOYSA-N
MW321.39 g/mol
LogP3.11
Rot. Bonds5

About 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-3-yl]-2-methylpropanoic acid

2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-3-yl]-2-methylpropanoic acid (PubChem CID 86782835) has the molecular formula C18H24FNO3 and a molecular weight of 321.39 g/mol. Its IUPAC name is 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-3-yl]-2-methylpropanoic acid
PubChem CID86782835
Molecular FormulaC18H24FNO3
Molecular Weight321.39 g/mol
Exact Mass321.17
IUPAC Name2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(C(=O)CCc2cccc(F)c2)C1
InChIInChI=1S/C18H24FNO3/c1-18(2,17(22)23)14-6-4-10-20(12-14)16(21)9-8-13-5-3-7-15(19)11-13/h3,5,7,11,14H,4,6,8-10,12H2,1-2H3,(H,22,23)
InChIKeyPJERWQZEPDGDBF-UHFFFAOYSA-N
XLogP3.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-[1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]propanoic acid
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4,4,4-trifluoro-1-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]butan-1-one
CID 95129018
1-[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 45196713
1-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-(3-fluorophenyl)propan-1-one
CID 97015516
3-(3-fluorophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)propan-1-one
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1-(4-cyclopropylpiperazin-1-yl)-3-(3-fluorophenyl)propan-1-one
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1-[3-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 110249457
1-(4-benzoyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one
CID 110798188
3-(3-hydroxyphenyl)-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]propan-1-one
CID 77081008
N-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-3,3-dimethylbutanamide
CID 110822684
2-methyl-2-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-3-yl]-2-methylpropanoic acid (CID 86782835) is 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-3-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1CCCN(C(=O)CCc2cccc(F)c2)C1.
What is the InChIKey of 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-3-yl]-2-methylpropanoic acid?
The InChIKey is PJERWQZEPDGDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO3/c1-18(2,17(22)23)14-6-4-10-20(12-14)16(21)9-8-13-5-3-7-15(19)11-13/h3,5,7,11,14H,4,6,8-10,12H2,1-2H3,(H,22,23).
What are the key properties of 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-3-yl]-2-methylpropanoic acid?
2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-3-yl]-2-methylpropanoic acid has a molecular weight of 321.39 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 86782835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).