3-[3-(3,4-difluorophenoxy)piperidin-1-yl]propanoic acid

C14H17F2NO3 — CID 84755669

IUPAC3-[3-(3,4-difluorophenoxy)piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCCC(Oc2ccc(F)c(F)c2)C1
InChIInChI=1S/C14H17F2NO3/c15-12-4-3-10(8-13(12)16)20-11-2-1-6-17(9-11)7-5-14(18)19/h3-4,8,11H,1-2,5-7,9H2,(H,18,19)
InChIKeyYQBBKLXMGYVHHS-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.28
Rot. Bonds5

About 3-[3-(3,4-difluorophenoxy)piperidin-1-yl]propanoic acid

3-[3-(3,4-difluorophenoxy)piperidin-1-yl]propanoic acid (PubChem CID 84755669) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is 3-[3-(3,4-difluorophenoxy)piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3,4-difluorophenoxy)piperidin-1-yl]propanoic acid
PubChem CID84755669
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Name3-[3-(3,4-difluorophenoxy)piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCCC(Oc2ccc(F)c(F)c2)C1
InChIInChI=1S/C14H17F2NO3/c15-12-4-3-10(8-13(12)16)20-11-2-1-6-17(9-11)7-5-14(18)19/h3-4,8,11H,1-2,5-7,9H2,(H,18,19)
InChIKeyYQBBKLXMGYVHHS-UHFFFAOYSA-N
XLogP2.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]propanoic acid
CID 124704526
3-[3-(3-chlorophenoxy)piperidin-1-yl]propanoic acid
CID 84755659
3-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)piperidin-1-yl]propanoic acid
CID 84755666
3-[3-(4-methyl-3-nitrophenoxy)piperidin-1-yl]propanoic acid
CID 84755672
3-[3-(2-fluoro-4-nitrophenoxy)piperidin-1-yl]propanoic acid
CID 84755657
3-[3-(2,6-dichlorophenoxy)piperidin-1-yl]propanoic acid
CID 84755674
3-[3-(2,4-dimethylphenoxy)piperidin-1-yl]propanoic acid
CID 84755635
3-[3-(2-methoxyphenoxy)piperidin-1-yl]propanoic acid
CID 84755639
3-[3-(2-propan-2-ylphenoxy)piperidin-1-yl]propanoic acid
CID 84755647
3-[3-[(4-methylphenyl)methoxy]piperidin-1-yl]propanoic acid
CID 84755346
3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propanoic acid
CID 56906622
3-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]propanoic acid
CID 95722232

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-difluorophenoxy)piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-(3,4-difluorophenoxy)piperidin-1-yl]propanoic acid (CID 84755669) is 3-[3-(3,4-difluorophenoxy)piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(3,4-difluorophenoxy)piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(3,4-difluorophenoxy)piperidin-1-yl]propanoic acid is O=C(O)CCN1CCCC(Oc2ccc(F)c(F)c2)C1.
What is the InChIKey of 3-[3-(3,4-difluorophenoxy)piperidin-1-yl]propanoic acid?
The InChIKey is YQBBKLXMGYVHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c15-12-4-3-10(8-13(12)16)20-11-2-1-6-17(9-11)7-5-14(18)19/h3-4,8,11H,1-2,5-7,9H2,(H,18,19).
What are the key properties of 3-[3-(3,4-difluorophenoxy)piperidin-1-yl]propanoic acid?
3-[3-(3,4-difluorophenoxy)piperidin-1-yl]propanoic acid has a molecular weight of 285.29 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-difluorophenoxy)piperidin-1-yl]propanoic acid is sourced from PubChem (CID 84755669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).