5-piperidin-3-ylhex-1-yn-3-one

C11H17NO — CID 116594360

IUPAC5-piperidin-3-ylhex-1-yn-3-one
SMILESC#CC(=O)CC(C)C1CCCNC1
InChIInChI=1S/C11H17NO/c1-3-11(13)7-9(2)10-5-4-6-12-8-10/h1,9-10,12H,4-8H2,2H3
InChIKeyYLHAKPSCXILFET-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.21
Rot. Bonds3

About 5-piperidin-3-ylhex-1-yn-3-one

5-piperidin-3-ylhex-1-yn-3-one (PubChem CID 116594360) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 5-piperidin-3-ylhex-1-yn-3-one.

Molecular Properties

Compound Name5-piperidin-3-ylhex-1-yn-3-one
PubChem CID116594360
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name5-piperidin-3-ylhex-1-yn-3-one
SMILESC#CC(=O)CC(C)C1CCCNC1
InChIInChI=1S/C11H17NO/c1-3-11(13)7-9(2)10-5-4-6-12-8-10/h1,9-10,12H,4-8H2,2H3
InChIKeyYLHAKPSCXILFET-UHFFFAOYSA-N
XLogP1.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.21
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'}

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Related Compounds

(3S)-3-[(3S)-piperidin-3-yl]butanoic acid
CID 95732451
3-piperidin-3-ylbutanoic acid
CID 71691534
1-cyclohexyl-4-piperidin-3-ylpentan-2-one
CID 116594382
N-(cyanomethyl)-3-piperidin-3-ylbutanamide
CID 81044352
6,8-dimethyl-2-piperidin-3-ylnonan-4-one
CID 114201596
1-(2-methylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119785155
N-methyl-N-(2-methylpropyl)-3-piperidin-3-ylbutanamide
CID 81043828
3-piperidin-3-yl-N,N-dipropylbutanamide
CID 81043811
1-(2,6-dimethylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one
CID 81044719
N,N-bis(cyclopropylmethyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119791148
N-(4-methylcyclohexyl)-3-piperidin-3-ylbutanamide
CID 81044327
N-(4-hydroxycyclohexyl)-3-piperidin-3-ylbutanamide
CID 81043560

Frequently Asked Questions

What is the IUPAC name of 5-piperidin-3-ylhex-1-yn-3-one?
The IUPAC name of 5-piperidin-3-ylhex-1-yn-3-one (CID 116594360) is 5-piperidin-3-ylhex-1-yn-3-one.
What is the SMILES notation for 5-piperidin-3-ylhex-1-yn-3-one?
The canonical SMILES for 5-piperidin-3-ylhex-1-yn-3-one is C#CC(=O)CC(C)C1CCCNC1.
What is the InChIKey of 5-piperidin-3-ylhex-1-yn-3-one?
The InChIKey is YLHAKPSCXILFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-3-11(13)7-9(2)10-5-4-6-12-8-10/h1,9-10,12H,4-8H2,2H3.
What are the key properties of 5-piperidin-3-ylhex-1-yn-3-one?
5-piperidin-3-ylhex-1-yn-3-one has a molecular weight of 179.26 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-piperidin-3-ylhex-1-yn-3-one is sourced from PubChem (CID 116594360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).