[1-(6-cyano-3-pyridinyl)-2,2-dimethylpropyl] 2,2-dimethylpropanoate

C16H22N2O2 — CID 154713310

IUPAC[1-(6-cyano-3-pyridinyl)-2,2-dimethylpropyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(c1ccc(C#N)nc1)C(C)(C)C
InChIInChI=1S/C16H22N2O2/c1-15(2,3)13(20-14(19)16(4,5)6)11-7-8-12(9-17)18-10-11/h7-8,10,13H,1-6H3
InChIKeyWHIDEWPEAOTIPV-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.63
Rot. Bonds2

About [1-(6-cyano-3-pyridinyl)-2,2-dimethylpropyl] 2,2-dimethylpropanoate

[1-(6-cyano-3-pyridinyl)-2,2-dimethylpropyl] 2,2-dimethylpropanoate (PubChem CID 154713310) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is [1-(6-cyano-3-pyridinyl)-2,2-dimethylpropyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-(6-cyano-3-pyridinyl)-2,2-dimethylpropyl] 2,2-dimethylpropanoate
PubChem CID154713310
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name[1-(6-cyano-3-pyridinyl)-2,2-dimethylpropyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(c1ccc(C#N)nc1)C(C)(C)C
InChIInChI=1S/C16H22N2O2/c1-15(2,3)13(20-14(19)16(4,5)6)11-7-8-12(9-17)18-10-11/h7-8,10,13H,1-6H3
InChIKeyWHIDEWPEAOTIPV-UHFFFAOYSA-N
XLogP3.63
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-(6-cyano-3-pyridinyl)-2,2-dimethylpropyl] 2,2-dimethylpropanoate 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 [1-(6-cyano-3-pyridinyl)-2,2-dimethylpropyl] 2,2-dimethylpropanoate?
The IUPAC name of [1-(6-cyano-3-pyridinyl)-2,2-dimethylpropyl] 2,2-dimethylpropanoate (CID 154713310) is [1-(6-cyano-3-pyridinyl)-2,2-dimethylpropyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-(6-cyano-3-pyridinyl)-2,2-dimethylpropyl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-(6-cyano-3-pyridinyl)-2,2-dimethylpropyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC(c1ccc(C#N)nc1)C(C)(C)C.
What is the InChIKey of [1-(6-cyano-3-pyridinyl)-2,2-dimethylpropyl] 2,2-dimethylpropanoate?
The InChIKey is WHIDEWPEAOTIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-15(2,3)13(20-14(19)16(4,5)6)11-7-8-12(9-17)18-10-11/h7-8,10,13H,1-6H3.
What are the key properties of [1-(6-cyano-3-pyridinyl)-2,2-dimethylpropyl] 2,2-dimethylpropanoate?
[1-(6-cyano-3-pyridinyl)-2,2-dimethylpropyl] 2,2-dimethylpropanoate has a molecular weight of 274.36 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-cyano-3-pyridinyl)-2,2-dimethylpropyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 154713310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).