2-[1-(1-cyanoethyl)piperidin-3-yl]-2-methylpropanoic acid

C12H20N2O2 — CID 83197149

IUPAC2-[1-(1-cyanoethyl)piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C#N)N1CCCC(C(C)(C)C(=O)O)C1
InChIInChI=1S/C12H20N2O2/c1-9(7-13)14-6-4-5-10(8-14)12(2,3)11(15)16/h9-10H,4-6,8H2,1-3H3,(H,15,16)
InChIKeyYGGYGPQEBSPFCT-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.72
Rot. Bonds3

About 2-[1-(1-cyanoethyl)piperidin-3-yl]-2-methylpropanoic acid

2-[1-(1-cyanoethyl)piperidin-3-yl]-2-methylpropanoic acid (PubChem CID 83197149) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-[1-(1-cyanoethyl)piperidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-(1-cyanoethyl)piperidin-3-yl]-2-methylpropanoic acid
PubChem CID83197149
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name2-[1-(1-cyanoethyl)piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C#N)N1CCCC(C(C)(C)C(=O)O)C1
InChIInChI=1S/C12H20N2O2/c1-9(7-13)14-6-4-5-10(8-14)12(2,3)11(15)16/h9-10H,4-6,8H2,1-3H3,(H,15,16)
InChIKeyYGGYGPQEBSPFCT-UHFFFAOYSA-N
XLogP1.72
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-cyanoethyl)piperidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-(1-cyanoethyl)piperidin-3-yl]-2-methylpropanoic acid (CID 83197149) is 2-[1-(1-cyanoethyl)piperidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-(1-cyanoethyl)piperidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-(1-cyanoethyl)piperidin-3-yl]-2-methylpropanoic acid is CC(C#N)N1CCCC(C(C)(C)C(=O)O)C1.
What is the InChIKey of 2-[1-(1-cyanoethyl)piperidin-3-yl]-2-methylpropanoic acid?
The InChIKey is YGGYGPQEBSPFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-9(7-13)14-6-4-5-10(8-14)12(2,3)11(15)16/h9-10H,4-6,8H2,1-3H3,(H,15,16).
What are the key properties of 2-[1-(1-cyanoethyl)piperidin-3-yl]-2-methylpropanoic acid?
2-[1-(1-cyanoethyl)piperidin-3-yl]-2-methylpropanoic acid has a molecular weight of 224.30 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-cyanoethyl)piperidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 83197149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).