[4-[(2S,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]-2-methylbut-3-yn-2-yl] benzoate

C20H28NO3+ — CID 7320909

IUPAC[4-[(2S,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]-2-methylbut-3-yn-2-yl] benzoate
SMILESC[C@@H]1C[NH+](C)[C@@H](C)C[C@@]1(O)C#CC(C)(C)OC(=O)c1ccccc1
InChIInChI=1S/C20H27NO3/c1-15-14-21(5)16(2)13-20(15,23)12-11-19(3,4)24-18(22)17-9-7-6-8-10-17/h6-10,15-16,23H,13-14H2,1-5H3/p+1/t15-,16+,20+/m1/s1
InChIKeyVUEVYIBTFKAOPT-GUXCAODWSA-O
MW330.45 g/mol
LogP1.30
Rot. Bonds2

About [4-[(2S,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]-2-methylbut-3-yn-2-yl] benzoate

[4-[(2S,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]-2-methylbut-3-yn-2-yl] benzoate (PubChem CID 7320909) has the molecular formula C20H28NO3+ and a molecular weight of 330.45 g/mol. Its IUPAC name is [4-[(2S,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]-2-methylbut-3-yn-2-yl] benzoate.

Molecular Properties

Compound Name[4-[(2S,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]-2-methylbut-3-yn-2-yl] benzoate
PubChem CID7320909
Molecular FormulaC20H28NO3+
Molecular Weight330.45 g/mol
Exact Mass330.21
IUPAC Name[4-[(2S,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]-2-methylbut-3-yn-2-yl] benzoate
SMILESC[C@@H]1C[NH+](C)[C@@H](C)C[C@@]1(O)C#CC(C)(C)OC(=O)c1ccccc1
InChIInChI=1S/C20H27NO3/c1-15-14-21(5)16(2)13-20(15,23)12-11-19(3,4)24-18(22)17-9-7-6-8-10-17/h6-10,15-16,23H,13-14H2,1-5H3/p+1/t15-,16+,20+/m1/s1
InChIKeyVUEVYIBTFKAOPT-GUXCAODWSA-O
XLogP1.30
TPSA50.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 162139404
CID 162139404
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[3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonylphenyl]-diphenylsulfanium
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Frequently Asked Questions

What is the IUPAC name of [4-[(2S,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]-2-methylbut-3-yn-2-yl] benzoate?
The IUPAC name of [4-[(2S,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]-2-methylbut-3-yn-2-yl] benzoate (CID 7320909) is [4-[(2S,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]-2-methylbut-3-yn-2-yl] benzoate.
What is the SMILES notation for [4-[(2S,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]-2-methylbut-3-yn-2-yl] benzoate?
The canonical SMILES for [4-[(2S,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]-2-methylbut-3-yn-2-yl] benzoate is C[C@@H]1C[NH+](C)[C@@H](C)C[C@@]1(O)C#CC(C)(C)OC(=O)c1ccccc1.
What is the InChIKey of [4-[(2S,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]-2-methylbut-3-yn-2-yl] benzoate?
The InChIKey is VUEVYIBTFKAOPT-GUXCAODWSA-O. The full InChI is InChI=1S/C20H27NO3/c1-15-14-21(5)16(2)13-20(15,23)12-11-19(3,4)24-18(22)17-9-7-6-8-10-17/h6-10,15-16,23H,13-14H2,1-5H3/p+1/t15-,16+,20+/m1/s1.
What are the key properties of [4-[(2S,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]-2-methylbut-3-yn-2-yl] benzoate?
[4-[(2S,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]-2-methylbut-3-yn-2-yl] benzoate has a molecular weight of 330.45 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]-2-methylbut-3-yn-2-yl] benzoate is sourced from PubChem (CID 7320909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).