(2S,5S)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-1-ium-4-one

C12H20NO+ — CID 6923948

IUPAC(2S,5S)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-1-ium-4-one
SMILESC#CC(C)(C)[NH+]1C[C@H](C)C(=O)C[C@@H]1C
InChIInChI=1S/C12H19NO/c1-6-12(4,5)13-8-9(2)11(14)7-10(13)3/h1,9-10H,7-8H2,2-5H3/p+1/t9-,10-/m0/s1
InChIKeyXJWSYBLWKPQVSC-UWVGGRQHSA-O
MW194.30 g/mol
LogP0.28
Rot. Bonds1

About (2S,5S)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-1-ium-4-one

(2S,5S)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-1-ium-4-one (PubChem CID 6923948) has the molecular formula C12H20NO+ and a molecular weight of 194.30 g/mol. Its IUPAC name is (2S,5S)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-1-ium-4-one.

Molecular Properties

Compound Name(2S,5S)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-1-ium-4-one
PubChem CID6923948
Molecular FormulaC12H20NO+
Molecular Weight194.30 g/mol
Exact Mass194.15
IUPAC Name(2S,5S)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-1-ium-4-one
SMILESC#CC(C)(C)[NH+]1C[C@H](C)C(=O)C[C@@H]1C
InChIInChI=1S/C12H19NO/c1-6-12(4,5)13-8-9(2)11(14)7-10(13)3/h1,9-10H,7-8H2,2-5H3/p+1/t9-,10-/m0/s1
InChIKeyXJWSYBLWKPQVSC-UWVGGRQHSA-O
XLogP0.28
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,5S)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-1-ium-4-one with MolForge

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Related Compounds

(2R,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-1-ium-4-one
CID 7648012
(2S,5R)-2,5-dimethyl-1-prop-2-ynylpiperidin-1-ium-4-one
CID 6581558
(2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-1-ium-4-ol
CID 7068889
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
(2S,5R)-1,2,5-trimethylpiperidin-1-ium-3-one
CID 7201180
(2R,5R)-5-tert-butyl-1,2-dimethylpiperidin-1-ium-3-one
CID 7201222
(4aR,7aS)-1-(2-methylbut-3-yn-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4-one
CID 1381986
(2S,5S)-2,5-dimethyl-1-prop-2-ynylpiperidin-4-one
CID 6355719
cis-(2R,3S)-2,3-dimethylcyclobutan-1-one
CID 22213570
2,3-dimethylcyclobutan-1-one
CID 544588
2,2-dimethyl-1-[(1R,2S)-2-methylcyclopropyl]but-3-yn-1-one
CID 89071277
(3R,6R)-6-tert-butyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 91495086

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-1-ium-4-one?
The IUPAC name of (2S,5S)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-1-ium-4-one (CID 6923948) is (2S,5S)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-1-ium-4-one.
What is the SMILES notation for (2S,5S)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-1-ium-4-one?
The canonical SMILES for (2S,5S)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-1-ium-4-one is C#CC(C)(C)[NH+]1C[C@H](C)C(=O)C[C@@H]1C.
What is the InChIKey of (2S,5S)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-1-ium-4-one?
The InChIKey is XJWSYBLWKPQVSC-UWVGGRQHSA-O. The full InChI is InChI=1S/C12H19NO/c1-6-12(4,5)13-8-9(2)11(14)7-10(13)3/h1,9-10H,7-8H2,2-5H3/p+1/t9-,10-/m0/s1.
What are the key properties of (2S,5S)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-1-ium-4-one?
(2S,5S)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-1-ium-4-one has a molecular weight of 194.30 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-1-ium-4-one is sourced from PubChem (CID 6923948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).