3-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]benzoic acid

C17H23NO4 — CID 122028667

IUPAC3-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]benzoic acid
SMILESCCOC(=O)CC1CCN(Cc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C17H23NO4/c1-2-22-16(19)11-13-6-8-18(9-7-13)12-14-4-3-5-15(10-14)17(20)21/h3-5,10,13H,2,6-9,11-12H2,1H3,(H,20,21)
InChIKeyHBUBQBDTADQVCW-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.55
Rot. Bonds6

About 3-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]benzoic acid

3-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 122028667) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]benzoic acid
PubChem CID122028667
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name3-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]benzoic acid
SMILESCCOC(=O)CC1CCN(Cc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C17H23NO4/c1-2-22-16(19)11-13-6-8-18(9-7-13)12-14-4-3-5-15(10-14)17(20)21/h3-5,10,13H,2,6-9,11-12H2,1H3,(H,20,21)
InChIKeyHBUBQBDTADQVCW-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980965
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
3-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]benzoic acid
CID 122028917
3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid
CID 122028809
3-[(4-ethylpiperidin-1-yl)methyl]benzohydrazide
CID 63577694
methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]benzoate;hydrochloride
CID 120842629
ethyl 2-[1-(thiophen-2-ylmethyl)piperidin-4-yl]acetate
CID 10849452
ethyl 4-[3-(azetidin-1-ylmethyl)phenyl]-4-oxobutanoate
CID 24724890
3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
CID 122028587
methane;methyl 2-(1-benzylpiperidin-4-yl)acetate
CID 78582433
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
ethyl 2-(1-benzylpiperidin-4-yl)sulfanylacetate
CID 11277813

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]benzoic acid (CID 122028667) is 3-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]benzoic acid is CCOC(=O)CC1CCN(Cc2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is HBUBQBDTADQVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-2-22-16(19)11-13-6-8-18(9-7-13)12-14-4-3-5-15(10-14)17(20)21/h3-5,10,13H,2,6-9,11-12H2,1H3,(H,20,21).
What are the key properties of 3-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]benzoic acid?
3-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 305.37 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122028667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).