1-[2-(2-ethoxy-5-methylphenyl)-2-oxoethyl]piperidine-4-carboxylic acid

C17H23NO4 — CID 82136178

IUPAC1-[2-(2-ethoxy-5-methylphenyl)-2-oxoethyl]piperidine-4-carboxylic acid
SMILESCCOc1ccc(C)cc1C(=O)CN1CCC(C(=O)O)CC1
InChIInChI=1S/C17H23NO4/c1-3-22-16-5-4-12(2)10-14(16)15(19)11-18-8-6-13(7-9-18)17(20)21/h4-5,10,13H,3,6-9,11H2,1-2H3,(H,20,21)
InChIKeyASIVLCQLNNXTKO-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.37
Rot. Bonds6

About 1-[2-(2-ethoxy-5-methylphenyl)-2-oxoethyl]piperidine-4-carboxylic acid

1-[2-(2-ethoxy-5-methylphenyl)-2-oxoethyl]piperidine-4-carboxylic acid (PubChem CID 82136178) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-[2-(2-ethoxy-5-methylphenyl)-2-oxoethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-ethoxy-5-methylphenyl)-2-oxoethyl]piperidine-4-carboxylic acid
PubChem CID82136178
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name1-[2-(2-ethoxy-5-methylphenyl)-2-oxoethyl]piperidine-4-carboxylic acid
SMILESCCOc1ccc(C)cc1C(=O)CN1CCC(C(=O)O)CC1
InChIInChI=1S/C17H23NO4/c1-3-22-16-5-4-12(2)10-14(16)15(19)11-18-8-6-13(7-9-18)17(20)21/h4-5,10,13H,3,6-9,11H2,1-2H3,(H,20,21)
InChIKeyASIVLCQLNNXTKO-UHFFFAOYSA-N
XLogP2.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2-ethoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 82051150
1-(5-methyl-2-propoxyphenyl)-2-piperazin-1-ylethanone
CID 82263418
1-(5-chloro-2-ethoxyphenyl)-2-piperidin-1-ylethanone
CID 82051125
1-(5-bromo-2-ethoxyphenyl)-2-piperidin-1-ylethanone
CID 82051148
1-(2-butoxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 93192756
1-(2-ethoxy-5-propan-2-ylphenyl)-2-(4-methylpiperidin-1-yl)ethanone
CID 82054000
1-(2-ethoxy-5-propan-2-ylphenyl)-2-piperidin-1-ylethanone
CID 82053998
2-(4-methylpiperazin-1-yl)-1-(5-methyl-2-prop-2-enoxyphenyl)ethanone
CID 93192801
(2-ethoxy-5-methylphenyl)-piperidin-4-ylmethanone
CID 62302314
1-(3,4-diethoxybenzoyl)piperidine-4-carboxylic acid
CID 16771876
1-(5-chloro-2-ethoxyphenyl)-2-morpholin-4-ylethanone
CID 82051126
2-pyrrolidin-1-yl-1-(2,3,4-triethoxyphenyl)ethanone
CID 93191468

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethoxy-5-methylphenyl)-2-oxoethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(2-ethoxy-5-methylphenyl)-2-oxoethyl]piperidine-4-carboxylic acid (CID 82136178) is 1-[2-(2-ethoxy-5-methylphenyl)-2-oxoethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-ethoxy-5-methylphenyl)-2-oxoethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-ethoxy-5-methylphenyl)-2-oxoethyl]piperidine-4-carboxylic acid is CCOc1ccc(C)cc1C(=O)CN1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-(2-ethoxy-5-methylphenyl)-2-oxoethyl]piperidine-4-carboxylic acid?
The InChIKey is ASIVLCQLNNXTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-3-22-16-5-4-12(2)10-14(16)15(19)11-18-8-6-13(7-9-18)17(20)21/h4-5,10,13H,3,6-9,11H2,1-2H3,(H,20,21).
What are the key properties of 1-[2-(2-ethoxy-5-methylphenyl)-2-oxoethyl]piperidine-4-carboxylic acid?
1-[2-(2-ethoxy-5-methylphenyl)-2-oxoethyl]piperidine-4-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethoxy-5-methylphenyl)-2-oxoethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 82136178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).