4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzoic acid

C15H21NO3 — CID 107393386

IUPAC4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzoic acid
SMILESCOC1(C)CCCN(Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C15H21NO3/c1-15(19-2)8-3-9-16(11-15)10-12-4-6-13(7-5-12)14(17)18/h4-7H,3,8-11H2,1-2H3,(H,17,18)
InChIKeyFJIKDLFFOWVGNL-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.39
Rot. Bonds4

About 4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzoic acid

4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzoic acid (PubChem CID 107393386) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzoic acid
PubChem CID107393386
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzoic acid
SMILESCOC1(C)CCCN(Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C15H21NO3/c1-15(19-2)8-3-9-16(11-15)10-12-4-6-13(7-5-12)14(17)18/h4-7H,3,8-11H2,1-2H3,(H,17,18)
InChIKeyFJIKDLFFOWVGNL-UHFFFAOYSA-N
XLogP2.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]aniline
CID 107390674
4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]benzoic acid
CID 97131766
3-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 107393456
1-(3,4-dichlorophenyl)-2-(3-methoxy-3-methylpiperidin-1-yl)ethanone
CID 107393620
4-[4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]phenyl]sulfonylmorpholine
CID 169307442
2-methoxy-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzonitrile
CID 107392633
2-(3-methoxy-3-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 107393652
4-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 122034615
N-ethyl-5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]pyridin-2-amine
CID 107394995
4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid
CID 55220247
4-[(7,7-dimethyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]benzoic acid
CID 122033298
[3-fluoro-5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]phenyl]methanamine
CID 107390827

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzoic acid (CID 107393386) is 4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzoic acid is COC1(C)CCCN(Cc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzoic acid?
The InChIKey is FJIKDLFFOWVGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(19-2)8-3-9-16(11-15)10-12-4-6-13(7-5-12)14(17)18/h4-7H,3,8-11H2,1-2H3,(H,17,18).
What are the key properties of 4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzoic acid?
4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 107393386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).