3-bromo-5-(3-methoxypiperidin-1-yl)benzoic acid

C13H16BrNO3 — CID 102970726

IUPAC3-bromo-5-(3-methoxypiperidin-1-yl)benzoic acid
SMILESCOC1CCCN(c2cc(Br)cc(C(=O)O)c2)C1
InChIInChI=1S/C13H16BrNO3/c1-18-12-3-2-4-15(8-12)11-6-9(13(16)17)5-10(14)7-11/h5-7,12H,2-4,8H2,1H3,(H,16,17)
InChIKeyZBLKZWBAQIMAQX-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.76
Rot. Bonds3

About 3-bromo-5-(3-methoxypiperidin-1-yl)benzoic acid

3-bromo-5-(3-methoxypiperidin-1-yl)benzoic acid (PubChem CID 102970726) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 3-bromo-5-(3-methoxypiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(3-methoxypiperidin-1-yl)benzoic acid
PubChem CID102970726
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name3-bromo-5-(3-methoxypiperidin-1-yl)benzoic acid
SMILESCOC1CCCN(c2cc(Br)cc(C(=O)O)c2)C1
InChIInChI=1S/C13H16BrNO3/c1-18-12-3-2-4-15(8-12)11-6-9(13(16)17)5-10(14)7-11/h5-7,12H,2-4,8H2,1H3,(H,16,17)
InChIKeyZBLKZWBAQIMAQX-UHFFFAOYSA-N
XLogP2.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)benzoic acid
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1-[4-(3-methoxypiperidin-1-yl)phenyl]propan-1-one
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3-methoxy-1-phenylpiperidine
CID 70382121
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3-bromo-5-(4-methylpiperazin-1-yl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-methoxypiperidin-1-yl)benzoic acid?
The IUPAC name of 3-bromo-5-(3-methoxypiperidin-1-yl)benzoic acid (CID 102970726) is 3-bromo-5-(3-methoxypiperidin-1-yl)benzoic acid.
What is the SMILES notation for 3-bromo-5-(3-methoxypiperidin-1-yl)benzoic acid?
The canonical SMILES for 3-bromo-5-(3-methoxypiperidin-1-yl)benzoic acid is COC1CCCN(c2cc(Br)cc(C(=O)O)c2)C1.
What is the InChIKey of 3-bromo-5-(3-methoxypiperidin-1-yl)benzoic acid?
The InChIKey is ZBLKZWBAQIMAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-18-12-3-2-4-15(8-12)11-6-9(13(16)17)5-10(14)7-11/h5-7,12H,2-4,8H2,1H3,(H,16,17).
What are the key properties of 3-bromo-5-(3-methoxypiperidin-1-yl)benzoic acid?
3-bromo-5-(3-methoxypiperidin-1-yl)benzoic acid has a molecular weight of 314.18 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3-methoxypiperidin-1-yl)benzoic acid is sourced from PubChem (CID 102970726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).