3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethoxy]benzoic acid

C15H21NO4 — CID 114679124

IUPAC3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethoxy]benzoic acid
SMILESCC1CN(CCOc2cccc(C(=O)O)c2)CCC1O
InChIInChI=1S/C15H21NO4/c1-11-10-16(6-5-14(11)17)7-8-20-13-4-2-3-12(9-13)15(18)19/h2-4,9,11,14,17H,5-8,10H2,1H3,(H,18,19)
InChIKeyZPVGXJJCXUSFDN-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.47
Rot. Bonds5

About 3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethoxy]benzoic acid

3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethoxy]benzoic acid (PubChem CID 114679124) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethoxy]benzoic acid
PubChem CID114679124
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethoxy]benzoic acid
SMILESCC1CN(CCOc2cccc(C(=O)O)c2)CCC1O
InChIInChI=1S/C15H21NO4/c1-11-10-16(6-5-14(11)17)7-8-20-13-4-2-3-12(9-13)15(18)19/h2-4,9,11,14,17H,5-8,10H2,1H3,(H,18,19)
InChIKeyZPVGXJJCXUSFDN-UHFFFAOYSA-N
XLogP1.47
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid
CID 79188544
3-[2-(3-hydroxypiperidin-1-yl)ethoxy]benzoic acid
CID 61434873
3-[2-(3-fluoropyrrolidin-1-yl)ethoxy]benzoic acid
CID 77441688
3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63624650
1-[2-(3-aminophenoxy)ethyl]-3-methylpiperidin-4-ol
CID 114677878
3-[2-(3-aminopiperidin-1-yl)ethoxy]benzoic acid
CID 61403557
1-[2-[3-(aminomethyl)phenoxy]ethyl]-3-methylpiperidin-4-ol
CID 114678030
3-[2-(3-methyl-4-oxopiperidin-1-yl)ethoxy]benzoic acid
CID 114501202
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]benzoic acid
CID 79929384
3-[2-[4-(methoxymethyl)piperidin-1-yl]ethoxy]benzoic acid
CID 63971546
3-[2-(3-ethyl-4-methylpiperazin-1-yl)ethoxy]benzoic acid
CID 63609414

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethoxy]benzoic acid (CID 114679124) is 3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethoxy]benzoic acid is CC1CN(CCOc2cccc(C(=O)O)c2)CCC1O.
What is the InChIKey of 3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethoxy]benzoic acid?
The InChIKey is ZPVGXJJCXUSFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-11-10-16(6-5-14(11)17)7-8-20-13-4-2-3-12(9-13)15(18)19/h2-4,9,11,14,17H,5-8,10H2,1H3,(H,18,19).
What are the key properties of 3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethoxy]benzoic acid?
3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethoxy]benzoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethoxy]benzoic acid is sourced from PubChem (CID 114679124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).