3-but-2-ynylpiperidin-2-one

C9H13NO — CID 104679069

IUPAC3-but-2-ynylpiperidin-2-one
SMILESCC#CCC1CCCNC1=O
InChIInChI=1S/C9H13NO/c1-2-3-5-8-6-4-7-10-9(8)11/h8H,4-7H2,1H3,(H,10,11)
InChIKeyLDDANNVRSLVZON-UHFFFAOYSA-N
MW151.21 g/mol
LogP0.93
Rot. Bonds1

About 3-but-2-ynylpiperidin-2-one

3-but-2-ynylpiperidin-2-one (PubChem CID 104679069) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 3-but-2-ynylpiperidin-2-one.

Molecular Properties

Compound Name3-but-2-ynylpiperidin-2-one
PubChem CID104679069
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name3-but-2-ynylpiperidin-2-one
SMILESCC#CCC1CCCNC1=O
InChIInChI=1S/C9H13NO/c1-2-3-5-8-6-4-7-10-9(8)11/h8H,4-7H2,1H3,(H,10,11)
InChIKeyLDDANNVRSLVZON-UHFFFAOYSA-N
XLogP0.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-prop-2-ynylazepan-2-one
CID 104679576
3-[(dimethylamino)methyl]piperidin-2-one
CID 152616281
(3S)-3-(methoxymethyl)piperidin-2-one
CID 54226516
3-(cyclohexylmethyl)piperidin-2-one
CID 104679133
3-dodecylpiperidin-2-one
CID 67992079
3-(2-ethyl-2-hydroxybutyl)piperidin-2-one
CID 114497694
3-(2-hydroxy-3-methylbutyl)azepan-2-one
CID 130495542
3-[(4-hydroxycyclohexyl)methyl]piperidin-2-one
CID 165460765
trans-(3R,9R)-3,9-diamino-1,7-diazacyclododecane-2,8-dione
CID 101477400
(3R)-3-[(4-fluorophenyl)methyl]piperidin-2-one
CID 93477738
3-(2,2-difluoroethyl)azepan-2-one
CID 104679699
(3S)-3-[(4-methylphenyl)sulfonylmethyl]piperidin-2-one
CID 160872668

Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynylpiperidin-2-one?
The IUPAC name of 3-but-2-ynylpiperidin-2-one (CID 104679069) is 3-but-2-ynylpiperidin-2-one.
What is the SMILES notation for 3-but-2-ynylpiperidin-2-one?
The canonical SMILES for 3-but-2-ynylpiperidin-2-one is CC#CCC1CCCNC1=O.
What is the InChIKey of 3-but-2-ynylpiperidin-2-one?
The InChIKey is LDDANNVRSLVZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-2-3-5-8-6-4-7-10-9(8)11/h8H,4-7H2,1H3,(H,10,11).
What are the key properties of 3-but-2-ynylpiperidin-2-one?
3-but-2-ynylpiperidin-2-one has a molecular weight of 151.21 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynylpiperidin-2-one is sourced from PubChem (CID 104679069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).