2,3-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one

C12H19NO — CID 79408070

IUPAC2,3-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one
SMILESC#CC(C)(C)N1CCC(=O)C(C)C1C
InChIInChI=1S/C12H19NO/c1-6-12(4,5)13-8-7-11(14)9(2)10(13)3/h1,9-10H,7-8H2,2-5H3
InChIKeyUHTGHUXAGQTADU-UHFFFAOYSA-N
MW193.29 g/mol
LogP1.70
Rot. Bonds1

About 2,3-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one

2,3-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one (PubChem CID 79408070) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 2,3-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one.

Molecular Properties

Compound Name2,3-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one
PubChem CID79408070
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name2,3-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one
SMILESC#CC(C)(C)N1CCC(=O)C(C)C1C
InChIInChI=1S/C12H19NO/c1-6-12(4,5)13-8-7-11(14)9(2)10(13)3/h1,9-10H,7-8H2,2-5H3
InChIKeyUHTGHUXAGQTADU-UHFFFAOYSA-N
XLogP1.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2,3-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one 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 2,3-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one?
The IUPAC name of 2,3-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one (CID 79408070) is 2,3-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one.
What is the SMILES notation for 2,3-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one?
The canonical SMILES for 2,3-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one is C#CC(C)(C)N1CCC(=O)C(C)C1C.
What is the InChIKey of 2,3-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one?
The InChIKey is UHTGHUXAGQTADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-6-12(4,5)13-8-7-11(14)9(2)10(13)3/h1,9-10H,7-8H2,2-5H3.
What are the key properties of 2,3-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one?
2,3-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one has a molecular weight of 193.29 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one is sourced from PubChem (CID 79408070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).