3-[3-(2,6-dichlorophenoxy)piperidin-1-yl]propanoic acid

C14H17Cl2NO3 — CID 84755674

IUPAC3-[3-(2,6-dichlorophenoxy)piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCCC(Oc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C14H17Cl2NO3/c15-11-4-1-5-12(16)14(11)20-10-3-2-7-17(9-10)8-6-13(18)19/h1,4-5,10H,2-3,6-9H2,(H,18,19)
InChIKeyALAUNYSQTCZAAH-UHFFFAOYSA-N
MW318.20 g/mol
LogP3.31
Rot. Bonds5

About 3-[3-(2,6-dichlorophenoxy)piperidin-1-yl]propanoic acid

3-[3-(2,6-dichlorophenoxy)piperidin-1-yl]propanoic acid (PubChem CID 84755674) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is 3-[3-(2,6-dichlorophenoxy)piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,6-dichlorophenoxy)piperidin-1-yl]propanoic acid
PubChem CID84755674
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name3-[3-(2,6-dichlorophenoxy)piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCCC(Oc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C14H17Cl2NO3/c15-11-4-1-5-12(16)14(11)20-10-3-2-7-17(9-10)8-6-13(18)19/h1,4-5,10H,2-3,6-9H2,(H,18,19)
InChIKeyALAUNYSQTCZAAH-UHFFFAOYSA-N
XLogP3.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(3-chlorophenoxy)piperidin-1-yl]propanoic acid
CID 84755659
3-[(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]propanoic acid
CID 124704526
3-[3-(2-methoxyphenoxy)piperidin-1-yl]propanoic acid
CID 84755639
3-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)piperidin-1-yl]propanoic acid
CID 84755666
3-[3-(2-propan-2-ylphenoxy)piperidin-1-yl]propanoic acid
CID 84755647
3-[3-(3,4-difluorophenoxy)piperidin-1-yl]propanoic acid
CID 84755669
3-[3-(2,4-dimethylphenoxy)piperidin-1-yl]propanoic acid
CID 84755635
3-[3-[(4-methylphenyl)methoxy]piperidin-1-yl]propanoic acid
CID 84755346
3-[3-[(3-cyanophenyl)methoxy]piperidin-1-yl]propanoic acid
CID 84755389
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-methoxypiperidin-1-yl)-1-phenylpropan-1-one
CID 103935591

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-dichlorophenoxy)piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-(2,6-dichlorophenoxy)piperidin-1-yl]propanoic acid (CID 84755674) is 3-[3-(2,6-dichlorophenoxy)piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2,6-dichlorophenoxy)piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(2,6-dichlorophenoxy)piperidin-1-yl]propanoic acid is O=C(O)CCN1CCCC(Oc2c(Cl)cccc2Cl)C1.
What is the InChIKey of 3-[3-(2,6-dichlorophenoxy)piperidin-1-yl]propanoic acid?
The InChIKey is ALAUNYSQTCZAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c15-11-4-1-5-12(16)14(11)20-10-3-2-7-17(9-10)8-6-13(18)19/h1,4-5,10H,2-3,6-9H2,(H,18,19).
What are the key properties of 3-[3-(2,6-dichlorophenoxy)piperidin-1-yl]propanoic acid?
3-[3-(2,6-dichlorophenoxy)piperidin-1-yl]propanoic acid has a molecular weight of 318.20 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,6-dichlorophenoxy)piperidin-1-yl]propanoic acid is sourced from PubChem (CID 84755674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).