2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)benzoic acid

C14H18ClNO3 — CID 107393359

IUPAC2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)benzoic acid
SMILESCOC1(C)CCCN(c2cccc(Cl)c2C(=O)O)C1
InChIInChI=1S/C14H18ClNO3/c1-14(19-2)7-4-8-16(9-14)11-6-3-5-10(15)12(11)13(17)18/h3,5-6H,4,7-9H2,1-2H3,(H,17,18)
InChIKeyLFJVSPAQLXHUIZ-UHFFFAOYSA-N
MW283.75 g/mol
LogP3.04
Rot. Bonds3

About 2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)benzoic acid

2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)benzoic acid (PubChem CID 107393359) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)benzoic acid
PubChem CID107393359
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)benzoic acid
SMILESCOC1(C)CCCN(c2cccc(Cl)c2C(=O)O)C1
InChIInChI=1S/C14H18ClNO3/c1-14(19-2)7-4-8-16(9-14)11-6-3-5-10(15)12(11)13(17)18/h3,5-6H,4,7-9H2,1-2H3,(H,17,18)
InChIKeyLFJVSPAQLXHUIZ-UHFFFAOYSA-N
XLogP3.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)benzenecarboximidamide
CID 107392884
2-chloro-6-(3,3-diethylazetidin-1-yl)benzoic acid
CID 79694153
2-fluoro-6-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide
CID 107392701
1-[2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)phenyl]butan-2-amine
CID 107395892
2-(3-methoxy-3-methylpiperidin-1-yl)-6-methylsulfanylbenzenecarbothioamide
CID 107392715
3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)aniline
CID 107390476
2-bromo-6-(3,3-dimethylpiperidin-1-yl)benzoic acid
CID 114888260
1-(2-carbamoyl-3-chlorophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63147397
5-chloro-4-fluoro-2-(3-methoxy-3-methylpiperidin-1-yl)aniline
CID 107390537
3-(3-methoxy-3-methylpiperidin-1-yl)-N-methyl-2-nitroaniline
CID 107396329
1-[3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)phenyl]-N-methylethanamine
CID 107393135
2-(3-methoxy-3-methylpiperidin-1-yl)-4,6-dimethylpyridine-3-carboxylic acid
CID 107392995

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)benzoic acid?
The IUPAC name of 2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)benzoic acid (CID 107393359) is 2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)benzoic acid is COC1(C)CCCN(c2cccc(Cl)c2C(=O)O)C1.
What is the InChIKey of 2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)benzoic acid?
The InChIKey is LFJVSPAQLXHUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-14(19-2)7-4-8-16(9-14)11-6-3-5-10(15)12(11)13(17)18/h3,5-6H,4,7-9H2,1-2H3,(H,17,18).
What are the key properties of 2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)benzoic acid?
2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)benzoic acid has a molecular weight of 283.75 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 107393359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).