2-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-2-oxoacetic acid

C15H19NO5 — CID 117473278

IUPAC2-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-2-oxoacetic acid
SMILESCOc1cc(C(=O)C(=O)O)ccc1OC1CCN(C)CC1
InChIInChI=1S/C15H19NO5/c1-16-7-5-11(6-8-16)21-12-4-3-10(9-13(12)20-2)14(17)15(18)19/h3-4,9,11H,5-8H2,1-2H3,(H,18,19)
InChIKeyJDSNMZXVCLSQIF-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.44
Rot. Bonds5

About 2-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-2-oxoacetic acid

2-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-2-oxoacetic acid (PubChem CID 117473278) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-2-oxoacetic acid
PubChem CID117473278
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name2-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-2-oxoacetic acid
SMILESCOc1cc(C(=O)C(=O)O)ccc1OC1CCN(C)CC1
InChIInChI=1S/C15H19NO5/c1-16-7-5-11(6-8-16)21-12-4-3-10(9-13(12)20-2)14(17)15(18)19/h3-4,9,11H,5-8H2,1-2H3,(H,18,19)
InChIKeyJDSNMZXVCLSQIF-UHFFFAOYSA-N
XLogP1.44
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyclopentyloxy-3-methoxyphenyl)-2-oxoacetic acid
CID 117414713
2-hydroxy-2-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]acetic acid
CID 117475980
2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-oxoacetic acid
CID 117456013
1-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]cyclopropane-1-carboxylic acid
CID 117490723
(1-methylpiperidin-4-yl) 3,4-dimethoxybenzoate;hydrochloride
CID 2948697
4-methoxy-3-(1-methylpiperidin-3-yl)oxybenzoic acid
CID 117417074
4-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]butanoic acid
CID 117492355
3-methoxy-4-(oxan-4-yloxy)benzoic acid
CID 63935592
3-methoxy-4-(thian-4-yloxy)benzoic acid
CID 117424675
methyl 2-hydroxy-2-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]acetate
CID 117494142
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]methanone
CID 25371424
4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzoic acid
CID 54914913

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-2-oxoacetic acid?
The IUPAC name of 2-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-2-oxoacetic acid (CID 117473278) is 2-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-2-oxoacetic acid is COc1cc(C(=O)C(=O)O)ccc1OC1CCN(C)CC1.
What is the InChIKey of 2-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-2-oxoacetic acid?
The InChIKey is JDSNMZXVCLSQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-16-7-5-11(6-8-16)21-12-4-3-10(9-13(12)20-2)14(17)15(18)19/h3-4,9,11H,5-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-2-oxoacetic acid?
2-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-2-oxoacetic acid has a molecular weight of 293.32 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-2-oxoacetic acid is sourced from PubChem (CID 117473278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).