2-[(3S)-3-cyanopiperidin-1-yl]-6-methylpyridine-3-carboxylic acid

C13H15N3O2 — CID 39826236

IUPAC2-[(3S)-3-cyanopiperidin-1-yl]-6-methylpyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(N2CCC[C@H](C#N)C2)n1
InChIInChI=1S/C13H15N3O2/c1-9-4-5-11(13(17)18)12(15-9)16-6-2-3-10(7-14)8-16/h4-5,10H,2-3,6,8H2,1H3,(H,17,18)/t10-/m1/s1
InChIKeyBJDOBGJPUDABSJ-SNVBAGLBSA-N
MW245.28 g/mol
LogP1.83
Rot. Bonds2

About 2-[(3S)-3-cyanopiperidin-1-yl]-6-methylpyridine-3-carboxylic acid

2-[(3S)-3-cyanopiperidin-1-yl]-6-methylpyridine-3-carboxylic acid (PubChem CID 39826236) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[(3S)-3-cyanopiperidin-1-yl]-6-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3S)-3-cyanopiperidin-1-yl]-6-methylpyridine-3-carboxylic acid
PubChem CID39826236
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-[(3S)-3-cyanopiperidin-1-yl]-6-methylpyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(N2CCC[C@H](C#N)C2)n1
InChIInChI=1S/C13H15N3O2/c1-9-4-5-11(13(17)18)12(15-9)16-6-2-3-10(7-14)8-16/h4-5,10H,2-3,6,8H2,1H3,(H,17,18)/t10-/m1/s1
InChIKeyBJDOBGJPUDABSJ-SNVBAGLBSA-N
XLogP1.83
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3S)-3-cyanopiperidin-1-yl]-6-methylpyridine-3-carboxylic acid 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 2-[(3S)-3-cyanopiperidin-1-yl]-6-methylpyridine-3-carboxylic acid?
The IUPAC name of 2-[(3S)-3-cyanopiperidin-1-yl]-6-methylpyridine-3-carboxylic acid (CID 39826236) is 2-[(3S)-3-cyanopiperidin-1-yl]-6-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3S)-3-cyanopiperidin-1-yl]-6-methylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3S)-3-cyanopiperidin-1-yl]-6-methylpyridine-3-carboxylic acid is Cc1ccc(C(=O)O)c(N2CCC[C@H](C#N)C2)n1.
What is the InChIKey of 2-[(3S)-3-cyanopiperidin-1-yl]-6-methylpyridine-3-carboxylic acid?
The InChIKey is BJDOBGJPUDABSJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9-4-5-11(13(17)18)12(15-9)16-6-2-3-10(7-14)8-16/h4-5,10H,2-3,6,8H2,1H3,(H,17,18)/t10-/m1/s1.
What are the key properties of 2-[(3S)-3-cyanopiperidin-1-yl]-6-methylpyridine-3-carboxylic acid?
2-[(3S)-3-cyanopiperidin-1-yl]-6-methylpyridine-3-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-cyanopiperidin-1-yl]-6-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 39826236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).