1-piperidin-2-ylbut-3-yn-2-one

C9H13NO — CID 165465435

IUPAC1-piperidin-2-ylbut-3-yn-2-one
SMILESC#CC(=O)CC1CCCCN1
InChIInChI=1S/C9H13NO/c1-2-9(11)7-8-5-3-4-6-10-8/h1,8,10H,3-7H2
InChIKeyKTLJGVBCEDCHLM-UHFFFAOYSA-N
MW151.21 g/mol
LogP0.72
Rot. Bonds2

About 1-piperidin-2-ylbut-3-yn-2-one

1-piperidin-2-ylbut-3-yn-2-one (PubChem CID 165465435) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 1-piperidin-2-ylbut-3-yn-2-one.

Molecular Properties

Compound Name1-piperidin-2-ylbut-3-yn-2-one
PubChem CID165465435
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name1-piperidin-2-ylbut-3-yn-2-one
SMILESC#CC(=O)CC1CCCCN1
InChIInChI=1S/C9H13NO/c1-2-9(11)7-8-5-3-4-6-10-8/h1,8,10H,3-7H2
InChIKeyKTLJGVBCEDCHLM-UHFFFAOYSA-N
XLogP0.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-piperidin-2-ylbut-3-yn-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2R)-azepan-2-yl]acetic acid
CID 96634576
1-cyclopentyl-2-pyrrolidin-2-ylethanone
CID 79538692
1-[(2R)-azepan-2-yl]propan-2-one
CID 97048950
2-[(2S)-piperidin-2-yl]-1-pyrrolidin-1-ylethanone
CID 29083930
1-(azocan-2-yl)-3-methylbutan-2-one
CID 130491231
1-(2-methylpiperidin-1-yl)-2-piperidin-2-ylethanone
CID 43151335
2-(2-methylpent-2-en-4-ynyl)piperidine
CID 104855401
ethane;methyl 2-piperidin-2-ylacetate
CID 168986004
methyl 2-(azocan-2-yl)acetate
CID 86040521
1-pyrrolidin-2-ylpropan-2-one
CID 45085262
N-cycloheptyl-2-piperidin-2-ylacetamide
CID 43346201
1-hydroxy-3-pyrrolidin-2-ylpropan-2-one
CID 123192463

Frequently Asked Questions

What is the IUPAC name of 1-piperidin-2-ylbut-3-yn-2-one?
The IUPAC name of 1-piperidin-2-ylbut-3-yn-2-one (CID 165465435) is 1-piperidin-2-ylbut-3-yn-2-one.
What is the SMILES notation for 1-piperidin-2-ylbut-3-yn-2-one?
The canonical SMILES for 1-piperidin-2-ylbut-3-yn-2-one is C#CC(=O)CC1CCCCN1.
What is the InChIKey of 1-piperidin-2-ylbut-3-yn-2-one?
The InChIKey is KTLJGVBCEDCHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-2-9(11)7-8-5-3-4-6-10-8/h1,8,10H,3-7H2.
What are the key properties of 1-piperidin-2-ylbut-3-yn-2-one?
1-piperidin-2-ylbut-3-yn-2-one has a molecular weight of 151.21 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-2-ylbut-3-yn-2-one is sourced from PubChem (CID 165465435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).