(2S,5R)-2,5-dimethyl-1-prop-2-ynylpiperidin-1-ium-4-one

C10H16NO+ — CID 6581558

IUPAC(2S,5R)-2,5-dimethyl-1-prop-2-ynylpiperidin-1-ium-4-one
SMILESC#CC[NH+]1C[C@@H](C)C(=O)C[C@@H]1C
InChIInChI=1S/C10H15NO/c1-4-5-11-7-8(2)10(12)6-9(11)3/h1,8-9H,5-7H2,2-3H3/p+1/t8-,9+/m1/s1
InChIKeyQKOONSQMCOIEKG-BDAKNGLRSA-O
MW166.24 g/mol
LogP-0.50
Rot. Bonds1

About (2S,5R)-2,5-dimethyl-1-prop-2-ynylpiperidin-1-ium-4-one

(2S,5R)-2,5-dimethyl-1-prop-2-ynylpiperidin-1-ium-4-one (PubChem CID 6581558) has the molecular formula C10H16NO+ and a molecular weight of 166.24 g/mol. Its IUPAC name is (2S,5R)-2,5-dimethyl-1-prop-2-ynylpiperidin-1-ium-4-one.

Molecular Properties

Compound Name(2S,5R)-2,5-dimethyl-1-prop-2-ynylpiperidin-1-ium-4-one
PubChem CID6581558
Molecular FormulaC10H16NO+
Molecular Weight166.24 g/mol
Exact Mass166.12
IUPAC Name(2S,5R)-2,5-dimethyl-1-prop-2-ynylpiperidin-1-ium-4-one
SMILESC#CC[NH+]1C[C@@H](C)C(=O)C[C@@H]1C
InChIInChI=1S/C10H15NO/c1-4-5-11-7-8(2)10(12)6-9(11)3/h1,8-9H,5-7H2,2-3H3/p+1/t8-,9+/m1/s1
InChIKeyQKOONSQMCOIEKG-BDAKNGLRSA-O
XLogP-0.50
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,5R)-2,5-dimethyl-1-prop-2-ynylpiperidin-1-ium-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

Related Compounds

1-[(E)-4-(2,5-dimethyl-4-oxopiperidin-1-ium-1-yl)but-2-enyl]-2,5-dimethylpiperidin-1-ium-4-one dibromide
CID 44662987
(2R,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-1-ium-4-one
CID 7648012
(2S,5S)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-1-ium-4-one
CID 6923948
(2S,5S)-2,5-dimethyl-1-prop-2-ynylpiperidin-4-one
CID 6355719
2-but-3-ynyl-3-methylcyclopentan-1-one
CID 11275107
trans-(2S,3R)-2-but-3-ynyl-2,3-dimethylcyclohexan-1-one
CID 10035179
(4R)-4,7,7-trimethylbicyclo[4.1.1]octan-3-one
CID 130612042
(2S,5R)-1,2,5-trimethylpiperidin-1-ium-3-one
CID 7201180
2,3-dimethylcyclobutan-1-one
CID 544588
cis-(2R,3S)-2,3-dimethylcyclobutan-1-one
CID 22213570
(1S,4R,6R)-4-methylbicyclo[4.1.0]heptan-3-one;propane
CID 159416985
1-but-3-ynyl-5-methyl-1,3-diazinane-2,4-dione
CID 77069594

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2,5-dimethyl-1-prop-2-ynylpiperidin-1-ium-4-one?
The IUPAC name of (2S,5R)-2,5-dimethyl-1-prop-2-ynylpiperidin-1-ium-4-one (CID 6581558) is (2S,5R)-2,5-dimethyl-1-prop-2-ynylpiperidin-1-ium-4-one.
What is the SMILES notation for (2S,5R)-2,5-dimethyl-1-prop-2-ynylpiperidin-1-ium-4-one?
The canonical SMILES for (2S,5R)-2,5-dimethyl-1-prop-2-ynylpiperidin-1-ium-4-one is C#CC[NH+]1C[C@@H](C)C(=O)C[C@@H]1C.
What is the InChIKey of (2S,5R)-2,5-dimethyl-1-prop-2-ynylpiperidin-1-ium-4-one?
The InChIKey is QKOONSQMCOIEKG-BDAKNGLRSA-O. The full InChI is InChI=1S/C10H15NO/c1-4-5-11-7-8(2)10(12)6-9(11)3/h1,8-9H,5-7H2,2-3H3/p+1/t8-,9+/m1/s1.
What are the key properties of (2S,5R)-2,5-dimethyl-1-prop-2-ynylpiperidin-1-ium-4-one?
(2S,5R)-2,5-dimethyl-1-prop-2-ynylpiperidin-1-ium-4-one has a molecular weight of 166.24 g/mol, XLogP of -0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2,5-dimethyl-1-prop-2-ynylpiperidin-1-ium-4-one is sourced from PubChem (CID 6581558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).