4-(3-methoxy-3-methylpiperidin-1-yl)-2-methylbenzoic acid

C15H21NO3 — CID 107393006

IUPAC4-(3-methoxy-3-methylpiperidin-1-yl)-2-methylbenzoic acid
SMILESCOC1(C)CCCN(c2ccc(C(=O)O)c(C)c2)C1
InChIInChI=1S/C15H21NO3/c1-11-9-12(5-6-13(11)14(17)18)16-8-4-7-15(2,10-16)19-3/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,18)
InChIKeyKZDYKNUYKWKMGT-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.70
Rot. Bonds3

About 4-(3-methoxy-3-methylpiperidin-1-yl)-2-methylbenzoic acid

4-(3-methoxy-3-methylpiperidin-1-yl)-2-methylbenzoic acid (PubChem CID 107393006) 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)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(3-methoxy-3-methylpiperidin-1-yl)-2-methylbenzoic acid
PubChem CID107393006
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-(3-methoxy-3-methylpiperidin-1-yl)-2-methylbenzoic acid
SMILESCOC1(C)CCCN(c2ccc(C(=O)O)c(C)c2)C1
InChIInChI=1S/C15H21NO3/c1-11-9-12(5-6-13(11)14(17)18)16-8-4-7-15(2,10-16)19-3/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,18)
InChIKeyKZDYKNUYKWKMGT-UHFFFAOYSA-N
XLogP2.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methylbenzoic acid
CID 103356398
2-[4-(3-methoxy-3-methylpiperidin-1-yl)-2-methylphenyl]ethanamine
CID 107395907
1-[5-(3-methoxy-3-methylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 107393045
2-(3-methoxy-3-methylpiperidin-1-yl)-4,6-dimethylpyridine-3-carboxylic acid
CID 107392995
4-(1,4-diazepan-1-yl)-2-methylbenzoic acid
CID 115760457
5-fluoro-2-(3-methoxy-3-methylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 114034557
2-(1-aminoethyl)-5-(3-methoxy-3-methylpiperidin-1-yl)phenol
CID 107393078
(4-hydroxy-3-methylphenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107470864
5-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 107393029
(1S)-1-[4-(3-methoxy-3-methylpiperidin-1-yl)phenyl]ethanamine
CID 107393087
4-amino-2-(3-methoxy-3-methylpiperidin-1-yl)-N,N-dimethylbenzamide
CID 107390559
(3-methoxy-3-methylpiperidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone
CID 107396054

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-3-methylpiperidin-1-yl)-2-methylbenzoic acid?
The IUPAC name of 4-(3-methoxy-3-methylpiperidin-1-yl)-2-methylbenzoic acid (CID 107393006) is 4-(3-methoxy-3-methylpiperidin-1-yl)-2-methylbenzoic acid.
What is the SMILES notation for 4-(3-methoxy-3-methylpiperidin-1-yl)-2-methylbenzoic acid?
The canonical SMILES for 4-(3-methoxy-3-methylpiperidin-1-yl)-2-methylbenzoic acid is COC1(C)CCCN(c2ccc(C(=O)O)c(C)c2)C1.
What is the InChIKey of 4-(3-methoxy-3-methylpiperidin-1-yl)-2-methylbenzoic acid?
The InChIKey is KZDYKNUYKWKMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11-9-12(5-6-13(11)14(17)18)16-8-4-7-15(2,10-16)19-3/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,18).
What are the key properties of 4-(3-methoxy-3-methylpiperidin-1-yl)-2-methylbenzoic acid?
4-(3-methoxy-3-methylpiperidin-1-yl)-2-methylbenzoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.70, 3 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)-2-methylbenzoic acid is sourced from PubChem (CID 107393006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).