5-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)pyridine-3-carboxylic acid

C13H17BrN2O3 — CID 107393029

IUPAC5-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)pyridine-3-carboxylic acid
SMILESCOC1(C)CCCN(c2ncc(Br)cc2C(=O)O)C1
InChIInChI=1S/C13H17BrN2O3/c1-13(19-2)4-3-5-16(8-13)11-10(12(17)18)6-9(14)7-15-11/h6-7H,3-5,8H2,1-2H3,(H,17,18)
InChIKeyOBXMIGWWKKVUBL-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.55
Rot. Bonds3

About 5-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)pyridine-3-carboxylic acid

5-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)pyridine-3-carboxylic acid (PubChem CID 107393029) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 5-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)pyridine-3-carboxylic acid
PubChem CID107393029
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name5-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)pyridine-3-carboxylic acid
SMILESCOC1(C)CCCN(c2ncc(Br)cc2C(=O)O)C1
InChIInChI=1S/C13H17BrN2O3/c1-13(19-2)4-3-5-16(8-13)11-10(12(17)18)6-9(14)7-15-11/h6-7H,3-5,8H2,1-2H3,(H,17,18)
InChIKeyOBXMIGWWKKVUBL-UHFFFAOYSA-N
XLogP2.55
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)pyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)pyridine-3-carboxylic acid (CID 107393029) is 5-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)pyridine-3-carboxylic acid is COC1(C)CCCN(c2ncc(Br)cc2C(=O)O)C1.
What is the InChIKey of 5-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)pyridine-3-carboxylic acid?
The InChIKey is OBXMIGWWKKVUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-13(19-2)4-3-5-16(8-13)11-10(12(17)18)6-9(14)7-15-11/h6-7H,3-5,8H2,1-2H3,(H,17,18).
What are the key properties of 5-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)pyridine-3-carboxylic acid?
5-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)pyridine-3-carboxylic acid has a molecular weight of 329.19 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 107393029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).