3-chloro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid

C14H18ClNO3 — CID 102965809

IUPAC3-chloro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid
SMILESCOC1CN(c2ccc(C(=O)O)cc2Cl)CCC1C
InChIInChI=1S/C14H18ClNO3/c1-9-5-6-16(8-13(9)19-2)12-4-3-10(14(17)18)7-11(12)15/h3-4,7,9,13H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyYEOOVHOFMQWMFK-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.90
Rot. Bonds3

About 3-chloro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid

3-chloro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid (PubChem CID 102965809) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 3-chloro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid
PubChem CID102965809
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name3-chloro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid
SMILESCOC1CN(c2ccc(C(=O)O)cc2Cl)CCC1C
InChIInChI=1S/C14H18ClNO3/c1-9-5-6-16(8-13(9)19-2)12-4-3-10(14(17)18)7-11(12)15/h3-4,7,9,13H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyYEOOVHOFMQWMFK-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrobenzoic acid
CID 102958681
3-chloro-4-(3-methoxy-4-methylpiperidin-1-yl)benzaldehyde
CID 102959181
2-(3-methoxy-4-methylpiperidin-1-yl)-5-methylbenzoic acid
CID 102958674
methyl 3-amino-4-(3-methoxy-4-methylpiperidin-1-yl)benzoate
CID 102964150
4-(3-tert-butylpyrrolidin-1-yl)-3-chlorobenzoic acid
CID 113417943
3-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid
CID 79170793
[5-chloro-2-(3-methoxy-4-methylpiperidin-1-yl)phenyl]methanol
CID 102959940
1-[3-chloro-4-(4-hydroxy-3-methylpiperidin-1-yl)phenyl]ethanone
CID 114678928
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid
CID 107540548
4-(3-methoxy-4-methylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 102958667
2-chloro-4-(3-methoxy-4-methylpiperidin-1-yl)-5-methylaniline
CID 102955583
4-(3-methoxy-4-methylpiperidin-1-yl)-6-methylpyridine-3-carboxylic acid
CID 102958647

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid?
The IUPAC name of 3-chloro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid (CID 102965809) is 3-chloro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 3-chloro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 3-chloro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid is COC1CN(c2ccc(C(=O)O)cc2Cl)CCC1C.
What is the InChIKey of 3-chloro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid?
The InChIKey is YEOOVHOFMQWMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-9-5-6-16(8-13(9)19-2)12-4-3-10(14(17)18)7-11(12)15/h3-4,7,9,13H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 3-chloro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid?
3-chloro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid has a molecular weight of 283.75 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 102965809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).