2-[1-(3-cyano-3-methylbutyl)piperidin-3-yl]acetic acid

C13H22N2O2 — CID 65250925

IUPAC2-[1-(3-cyano-3-methylbutyl)piperidin-3-yl]acetic acid
SMILESCC(C)(C#N)CCN1CCCC(CC(=O)O)C1
InChIInChI=1S/C13H22N2O2/c1-13(2,10-14)5-7-15-6-3-4-11(9-15)8-12(16)17/h11H,3-9H2,1-2H3,(H,16,17)
InChIKeyFEIPJIMWEMBRMX-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.11
Rot. Bonds5

About 2-[1-(3-cyano-3-methylbutyl)piperidin-3-yl]acetic acid

2-[1-(3-cyano-3-methylbutyl)piperidin-3-yl]acetic acid (PubChem CID 65250925) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-[1-(3-cyano-3-methylbutyl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-cyano-3-methylbutyl)piperidin-3-yl]acetic acid
PubChem CID65250925
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name2-[1-(3-cyano-3-methylbutyl)piperidin-3-yl]acetic acid
SMILESCC(C)(C#N)CCN1CCCC(CC(=O)O)C1
InChIInChI=1S/C13H22N2O2/c1-13(2,10-14)5-7-15-6-3-4-11(9-15)8-12(16)17/h11H,3-9H2,1-2H3,(H,16,17)
InChIKeyFEIPJIMWEMBRMX-UHFFFAOYSA-N
XLogP2.11
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-(3-cyano-3-methylbutyl)piperidin-3-yl]acetic 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-[1-(3-cyano-3-methylbutyl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(3-cyano-3-methylbutyl)piperidin-3-yl]acetic acid (CID 65250925) is 2-[1-(3-cyano-3-methylbutyl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-cyano-3-methylbutyl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3-cyano-3-methylbutyl)piperidin-3-yl]acetic acid is CC(C)(C#N)CCN1CCCC(CC(=O)O)C1.
What is the InChIKey of 2-[1-(3-cyano-3-methylbutyl)piperidin-3-yl]acetic acid?
The InChIKey is FEIPJIMWEMBRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-13(2,10-14)5-7-15-6-3-4-11(9-15)8-12(16)17/h11H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-(3-cyano-3-methylbutyl)piperidin-3-yl]acetic acid?
2-[1-(3-cyano-3-methylbutyl)piperidin-3-yl]acetic acid has a molecular weight of 238.33 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-cyano-3-methylbutyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 65250925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).