methyl 6-oxo-1-(2-piperidin-1-ium-1-ylethyl)pyridine-3-carboxylate

C14H21N2O3+ — CID 6953717

IUPACmethyl 6-oxo-1-(2-piperidin-1-ium-1-ylethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(CC[NH+]2CCCCC2)c1
InChIInChI=1S/C14H20N2O3/c1-19-14(18)12-5-6-13(17)16(11-12)10-9-15-7-3-2-4-8-15/h5-6,11H,2-4,7-10H2,1H3/p+1
InChIKeyCCPUFSRSQSLFFN-UHFFFAOYSA-O
MW265.33 g/mol
LogP-0.30
Rot. Bonds4

About methyl 6-oxo-1-(2-piperidin-1-ium-1-ylethyl)pyridine-3-carboxylate

methyl 6-oxo-1-(2-piperidin-1-ium-1-ylethyl)pyridine-3-carboxylate (PubChem CID 6953717) has the molecular formula C14H21N2O3+ and a molecular weight of 265.33 g/mol. Its IUPAC name is methyl 6-oxo-1-(2-piperidin-1-ium-1-ylethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxo-1-(2-piperidin-1-ium-1-ylethyl)pyridine-3-carboxylate
PubChem CID6953717
Molecular FormulaC14H21N2O3+
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Namemethyl 6-oxo-1-(2-piperidin-1-ium-1-ylethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(CC[NH+]2CCCCC2)c1
InChIInChI=1S/C14H20N2O3/c1-19-14(18)12-5-6-13(17)16(11-12)10-9-15-7-3-2-4-8-15/h5-6,11H,2-4,7-10H2,1H3/p+1
InChIKeyCCPUFSRSQSLFFN-UHFFFAOYSA-O
XLogP-0.30
TPSA52.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 6-oxo-1-(2-piperidin-1-ium-1-ylethyl)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 6-oxo-1-(2-piperidin-1-ium-1-ylethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-oxo-1-(2-piperidin-1-ium-1-ylethyl)pyridine-3-carboxylate (CID 6953717) is methyl 6-oxo-1-(2-piperidin-1-ium-1-ylethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-oxo-1-(2-piperidin-1-ium-1-ylethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-oxo-1-(2-piperidin-1-ium-1-ylethyl)pyridine-3-carboxylate is COC(=O)c1ccc(=O)n(CC[NH+]2CCCCC2)c1.
What is the InChIKey of methyl 6-oxo-1-(2-piperidin-1-ium-1-ylethyl)pyridine-3-carboxylate?
The InChIKey is CCPUFSRSQSLFFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20N2O3/c1-19-14(18)12-5-6-13(17)16(11-12)10-9-15-7-3-2-4-8-15/h5-6,11H,2-4,7-10H2,1H3/p+1.
What are the key properties of methyl 6-oxo-1-(2-piperidin-1-ium-1-ylethyl)pyridine-3-carboxylate?
methyl 6-oxo-1-(2-piperidin-1-ium-1-ylethyl)pyridine-3-carboxylate has a molecular weight of 265.33 g/mol, XLogP of -0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-1-(2-piperidin-1-ium-1-ylethyl)pyridine-3-carboxylate is sourced from PubChem (CID 6953717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).