3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propanoic acid

C16H21F2NO2 — CID 56906622

IUPAC3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCCC(CCc2ccc(F)cc2F)C1
InChIInChI=1S/C16H21F2NO2/c17-14-6-5-13(15(18)10-14)4-3-12-2-1-8-19(11-12)9-7-16(20)21/h5-6,10,12H,1-4,7-9,11H2,(H,20,21)
InChIKeyVMABYNORKSIMQP-UHFFFAOYSA-N
MW297.34 g/mol
LogP3.08
Rot. Bonds6

About 3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propanoic acid

3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propanoic acid (PubChem CID 56906622) has the molecular formula C16H21F2NO2 and a molecular weight of 297.34 g/mol. Its IUPAC name is 3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propanoic acid
PubChem CID56906622
Molecular FormulaC16H21F2NO2
Molecular Weight297.34 g/mol
Exact Mass297.15
IUPAC Name3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCCC(CCc2ccc(F)cc2F)C1
InChIInChI=1S/C16H21F2NO2/c17-14-6-5-13(15(18)10-14)4-3-12-2-1-8-19(11-12)9-7-16(20)21/h5-6,10,12H,1-4,7-9,11H2,(H,20,21)
InChIKeyVMABYNORKSIMQP-UHFFFAOYSA-N
XLogP3.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]propanoic acid
CID 95722232
1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-hydroxyethanone
CID 95550338
3-[2-(2,4-difluorophenyl)ethyl]-1-(1H-imidazol-5-ylmethyl)piperidine
CID 45249520
2-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propane-1,3-diol
CID 95550680
1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56880670
methyl 4-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
CID 42381858
5-[[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 95727440
5-[[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-methylfuran-2-carboxamide
CID 95707342
1-[3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]piperidin-2-one
CID 45237321
2-[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]ethanamine
CID 63762828
N-[2-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 45235185
[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 42415250

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propanoic acid (CID 56906622) is 3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propanoic acid is O=C(O)CCN1CCCC(CCc2ccc(F)cc2F)C1.
What is the InChIKey of 3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propanoic acid?
The InChIKey is VMABYNORKSIMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO2/c17-14-6-5-13(15(18)10-14)4-3-12-2-1-8-19(11-12)9-7-16(20)21/h5-6,10,12H,1-4,7-9,11H2,(H,20,21).
What are the key properties of 3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propanoic acid?
3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propanoic acid has a molecular weight of 297.34 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 56906622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).