2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-methoxyacetic acid

C15H19Cl2NO4 — CID 167819970

IUPAC2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-methoxyacetic acid
SMILESCOC(C(=O)O)C1CCN(Cc2cc(Cl)cc(Cl)c2O)CC1
InChIInChI=1S/C15H19Cl2NO4/c1-22-14(15(20)21)9-2-4-18(5-3-9)8-10-6-11(16)7-12(17)13(10)19/h6-7,9,14,19H,2-5,8H2,1H3,(H,20,21)
InChIKeyQAOWNIYJXBHYGQ-UHFFFAOYSA-N
MW348.23 g/mol
LogP3.01
Rot. Bonds5

About 2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-methoxyacetic acid

2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-methoxyacetic acid (PubChem CID 167819970) has the molecular formula C15H19Cl2NO4 and a molecular weight of 348.23 g/mol. Its IUPAC name is 2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-methoxyacetic acid.

Molecular Properties

Compound Name2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-methoxyacetic acid
PubChem CID167819970
Molecular FormulaC15H19Cl2NO4
Molecular Weight348.23 g/mol
Exact Mass347.07
IUPAC Name2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-methoxyacetic acid
SMILESCOC(C(=O)O)C1CCN(Cc2cc(Cl)cc(Cl)c2O)CC1
InChIInChI=1S/C15H19Cl2NO4/c1-22-14(15(20)21)9-2-4-18(5-3-9)8-10-6-11(16)7-12(17)13(10)19/h6-7,9,14,19H,2-5,8H2,1H3,(H,20,21)
InChIKeyQAOWNIYJXBHYGQ-UHFFFAOYSA-N
XLogP3.01
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-methoxyacetic acid?
The IUPAC name of 2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-methoxyacetic acid (CID 167819970) is 2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-methoxyacetic acid.
What is the SMILES notation for 2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-methoxyacetic acid?
The canonical SMILES for 2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-methoxyacetic acid is COC(C(=O)O)C1CCN(Cc2cc(Cl)cc(Cl)c2O)CC1.
What is the InChIKey of 2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-methoxyacetic acid?
The InChIKey is QAOWNIYJXBHYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO4/c1-22-14(15(20)21)9-2-4-18(5-3-9)8-10-6-11(16)7-12(17)13(10)19/h6-7,9,14,19H,2-5,8H2,1H3,(H,20,21).
What are the key properties of 2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-methoxyacetic acid?
2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-methoxyacetic acid has a molecular weight of 348.23 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-methoxyacetic acid is sourced from PubChem (CID 167819970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).