[(1R)-1-phenyl-4-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-ynyl] acetate

C22H25N2O2+ — CID 11897713

IUPAC[(1R)-1-phenyl-4-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-ynyl] acetate
SMILESCC(=O)O[C@@H](C#CC[NH+]1CCCC[C@@H]1c1cccnc1)c1ccccc1
InChIInChI=1S/C22H24N2O2/c1-18(25)26-22(19-9-3-2-4-10-19)13-8-16-24-15-6-5-12-21(24)20-11-7-14-23-17-20/h2-4,7,9-11,14,17,21-22H,5-6,12,15-16H2,1H3/p+1/t21-,22+/m1/s1
InChIKeyBHQFAKVIHHCRIZ-YADHBBJMSA-O
MW349.45 g/mol
LogP2.50
Rot. Bonds4

About [(1R)-1-phenyl-4-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-ynyl] acetate

[(1R)-1-phenyl-4-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-ynyl] acetate (PubChem CID 11897713) has the molecular formula C22H25N2O2+ and a molecular weight of 349.45 g/mol. Its IUPAC name is [(1R)-1-phenyl-4-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-ynyl] acetate.

Molecular Properties

Compound Name[(1R)-1-phenyl-4-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-ynyl] acetate
PubChem CID11897713
Molecular FormulaC22H25N2O2+
Molecular Weight349.45 g/mol
Exact Mass349.19
IUPAC Name[(1R)-1-phenyl-4-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-ynyl] acetate
SMILESCC(=O)O[C@@H](C#CC[NH+]1CCCC[C@@H]1c1cccnc1)c1ccccc1
InChIInChI=1S/C22H24N2O2/c1-18(25)26-22(19-9-3-2-4-10-19)13-8-16-24-15-6-5-12-21(24)20-11-7-14-23-17-20/h2-4,7,9-11,14,17,21-22H,5-6,12,15-16H2,1H3/p+1/t21-,22+/m1/s1
InChIKeyBHQFAKVIHHCRIZ-YADHBBJMSA-O
XLogP2.50
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R)-1-phenyl-4-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-ynyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(3S)-3-methyl-6-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]hex-4-yn-3-yl] acetate
CID 7327868
1,1-diphenyl-4-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-yn-1-ol
CID 7069901
3-[(2R)-1-hept-2-ynylpiperidin-1-ium-2-yl]pyridine
CID 7069756
1-phenyl-2-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]ethanone
CID 6953798
3-[(2R)-1-[(5S)-5-[(2-methylpropan-2-yl)oxy]hex-2-ynyl]piperidin-1-ium-2-yl]pyridine
CID 11881716
1-[3-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]prop-1-ynyl]cyclopentan-1-ol
CID 7327774
1-[3-(2-pyridin-3-ylpiperidin-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol
CID 4286975
(4-morpholin-4-ium-4-yl-1-phenylbut-2-ynyl) acetate chloride
CID 21233695
(4S)-8-methoxy-4,8-dimethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]non-2-yn-4-ol
CID 11870953
3-[(2R)-1-[3-[(2S)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-2-yl]pyridine
CID 7069746
3-[1-[3-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]prop-1-ynyl]cyclohexyl]oxypropanenitrile
CID 7003481
[(1S,4R)-4-cyclohexyl-4-hydroxy-1-phenylbut-2-ynyl] acetate
CID 101414867

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenyl-4-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-ynyl] acetate?
The IUPAC name of [(1R)-1-phenyl-4-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-ynyl] acetate (CID 11897713) is [(1R)-1-phenyl-4-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-ynyl] acetate.
What is the SMILES notation for [(1R)-1-phenyl-4-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-ynyl] acetate?
The canonical SMILES for [(1R)-1-phenyl-4-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-ynyl] acetate is CC(=O)O[C@@H](C#CC[NH+]1CCCC[C@@H]1c1cccnc1)c1ccccc1.
What is the InChIKey of [(1R)-1-phenyl-4-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-ynyl] acetate?
The InChIKey is BHQFAKVIHHCRIZ-YADHBBJMSA-O. The full InChI is InChI=1S/C22H24N2O2/c1-18(25)26-22(19-9-3-2-4-10-19)13-8-16-24-15-6-5-12-21(24)20-11-7-14-23-17-20/h2-4,7,9-11,14,17,21-22H,5-6,12,15-16H2,1H3/p+1/t21-,22+/m1/s1.
What are the key properties of [(1R)-1-phenyl-4-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-ynyl] acetate?
[(1R)-1-phenyl-4-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-ynyl] acetate has a molecular weight of 349.45 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenyl-4-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-ynyl] acetate is sourced from PubChem (CID 11897713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).