3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoic acid

C16H21NO4 — CID 16769713

IUPAC3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoic acid
SMILESCC1CCCC(C)N1C(=O)COc1cccc(C(=O)O)c1
InChIInChI=1S/C16H21NO4/c1-11-5-3-6-12(2)17(11)15(18)10-21-14-8-4-7-13(9-14)16(19)20/h4,7-9,11-12H,3,5-6,10H2,1-2H3,(H,19,20)
InChIKeyRJMQLOJCEIPTPZ-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.55
Rot. Bonds4

About 3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoic acid

3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoic acid (PubChem CID 16769713) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoic acid
PubChem CID16769713
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoic acid
SMILESCC1CCCC(C)N1C(=O)COc1cccc(C(=O)O)c1
InChIInChI=1S/C16H21NO4/c1-11-5-3-6-12(2)17(11)15(18)10-21-14-8-4-7-13(9-14)16(19)20/h4,7-9,11-12H,3,5-6,10H2,1-2H3,(H,19,20)
InChIKeyRJMQLOJCEIPTPZ-UHFFFAOYSA-N
XLogP2.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoic acid?
The IUPAC name of 3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoic acid (CID 16769713) is 3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoic acid is CC1CCCC(C)N1C(=O)COc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoic acid?
The InChIKey is RJMQLOJCEIPTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-5-3-6-12(2)17(11)15(18)10-21-14-8-4-7-13(9-14)16(19)20/h4,7-9,11-12H,3,5-6,10H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoic acid?
3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 16769713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).