methyl 5-bromo-2-(4-methylpiperidin-1-yl)pyridine-3-carboxylate

C13H17BrN2O2 — CID 123756150

IUPACmethyl 5-bromo-2-(4-methylpiperidin-1-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CCC(C)CC1
InChIInChI=1S/C13H17BrN2O2/c1-9-3-5-16(6-4-9)12-11(13(17)18-2)7-10(14)8-15-12/h7-9H,3-6H2,1-2H3
InChIKeyFFTBNPAYJYHREZ-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.87
Rot. Bonds2

About methyl 5-bromo-2-(4-methylpiperidin-1-yl)pyridine-3-carboxylate

methyl 5-bromo-2-(4-methylpiperidin-1-yl)pyridine-3-carboxylate (PubChem CID 123756150) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is methyl 5-bromo-2-(4-methylpiperidin-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(4-methylpiperidin-1-yl)pyridine-3-carboxylate
PubChem CID123756150
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Namemethyl 5-bromo-2-(4-methylpiperidin-1-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CCC(C)CC1
InChIInChI=1S/C13H17BrN2O2/c1-9-3-5-16(6-4-9)12-11(13(17)18-2)7-10(14)8-15-12/h7-9H,3-6H2,1-2H3
InChIKeyFFTBNPAYJYHREZ-UHFFFAOYSA-N
XLogP2.87
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-bromo-2-(4-methylpiperidin-1-yl)pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(4-methylpiperidin-1-yl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-(4-methylpiperidin-1-yl)pyridine-3-carboxylate (CID 123756150) is methyl 5-bromo-2-(4-methylpiperidin-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-(4-methylpiperidin-1-yl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-(4-methylpiperidin-1-yl)pyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1N1CCC(C)CC1.
What is the InChIKey of methyl 5-bromo-2-(4-methylpiperidin-1-yl)pyridine-3-carboxylate?
The InChIKey is FFTBNPAYJYHREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-9-3-5-16(6-4-9)12-11(13(17)18-2)7-10(14)8-15-12/h7-9H,3-6H2,1-2H3.
What are the key properties of methyl 5-bromo-2-(4-methylpiperidin-1-yl)pyridine-3-carboxylate?
methyl 5-bromo-2-(4-methylpiperidin-1-yl)pyridine-3-carboxylate has a molecular weight of 313.19 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-(4-methylpiperidin-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 123756150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).