4-cyano-1-(oxan-4-ylmethyl)piperidine-4-carboxylic acid

C13H20N2O3 — CID 156856698

IUPAC4-cyano-1-(oxan-4-ylmethyl)piperidine-4-carboxylic acid
SMILESN#CC1(C(=O)O)CCN(CC2CCOCC2)CC1
InChIInChI=1S/C13H20N2O3/c14-10-13(12(16)17)3-5-15(6-4-13)9-11-1-7-18-8-2-11/h11H,1-9H2,(H,16,17)
InChIKeyXHLUEDCTDOFVBY-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.10
Rot. Bonds3

About 4-cyano-1-(oxan-4-ylmethyl)piperidine-4-carboxylic acid

4-cyano-1-(oxan-4-ylmethyl)piperidine-4-carboxylic acid (PubChem CID 156856698) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-cyano-1-(oxan-4-ylmethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-cyano-1-(oxan-4-ylmethyl)piperidine-4-carboxylic acid
PubChem CID156856698
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name4-cyano-1-(oxan-4-ylmethyl)piperidine-4-carboxylic acid
SMILESN#CC1(C(=O)O)CCN(CC2CCOCC2)CC1
InChIInChI=1S/C13H20N2O3/c14-10-13(12(16)17)3-5-15(6-4-13)9-11-1-7-18-8-2-11/h11H,1-9H2,(H,16,17)
InChIKeyXHLUEDCTDOFVBY-UHFFFAOYSA-N
XLogP1.10
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-cyano-1-(oxan-4-ylmethyl)piperidine-4-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 4-cyano-1-(oxan-4-ylmethyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-cyano-1-(oxan-4-ylmethyl)piperidine-4-carboxylic acid (CID 156856698) is 4-cyano-1-(oxan-4-ylmethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-cyano-1-(oxan-4-ylmethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-cyano-1-(oxan-4-ylmethyl)piperidine-4-carboxylic acid is N#CC1(C(=O)O)CCN(CC2CCOCC2)CC1.
What is the InChIKey of 4-cyano-1-(oxan-4-ylmethyl)piperidine-4-carboxylic acid?
The InChIKey is XHLUEDCTDOFVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c14-10-13(12(16)17)3-5-15(6-4-13)9-11-1-7-18-8-2-11/h11H,1-9H2,(H,16,17).
What are the key properties of 4-cyano-1-(oxan-4-ylmethyl)piperidine-4-carboxylic acid?
4-cyano-1-(oxan-4-ylmethyl)piperidine-4-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-1-(oxan-4-ylmethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 156856698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).