[(2R)-2-pyridin-3-ylbut-3-yn-2-yl] acetate

C11H11NO2 — CID 46242247

IUPAC[(2R)-2-pyridin-3-ylbut-3-yn-2-yl] acetate
SMILESC#C[C@@](C)(OC(C)=O)c1cccnc1
InChIInChI=1S/C11H11NO2/c1-4-11(3,14-9(2)13)10-6-5-7-12-8-10/h1,5-8H,2-3H3/t11-/m1/s1
InChIKeyXUPYQVUBANXSEJ-LLVKDONJSA-N
MW189.21 g/mol
LogP1.49
Rot. Bonds2

About [(2R)-2-pyridin-3-ylbut-3-yn-2-yl] acetate

[(2R)-2-pyridin-3-ylbut-3-yn-2-yl] acetate (PubChem CID 46242247) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is [(2R)-2-pyridin-3-ylbut-3-yn-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-2-pyridin-3-ylbut-3-yn-2-yl] acetate
PubChem CID46242247
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name[(2R)-2-pyridin-3-ylbut-3-yn-2-yl] acetate
SMILESC#C[C@@](C)(OC(C)=O)c1cccnc1
InChIInChI=1S/C11H11NO2/c1-4-11(3,14-9(2)13)10-6-5-7-12-8-10/h1,5-8H,2-3H3/t11-/m1/s1
InChIKeyXUPYQVUBANXSEJ-LLVKDONJSA-N
XLogP1.49
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-hydroxy-3-pyridin-3-ylbutan-2-one
CID 7200717
3-hydroxy-3-pyridin-3-ylbutan-2-one
CID 4912937
methyl 2-methyl-2-pyridin-3-ylpropanoate
CID 54537815
methyl 2-(prop-2-ynylamino)-2-pyridin-3-ylpropanoate
CID 62365284
methyl 2-bromo-2-pyridin-3-ylpropanoate
CID 22902516
2-(methylamino)-2-pyridin-3-ylpropanoic acid
CID 43753628
2-pyridin-3-yl-2-(2,2,2-trifluoroethoxy)propanoic acid
CID 114992470
2-acetyloxy-2-(1-ethoxy-1-pyridin-3-ylpropyl)propanedioic acid
CID 57361139
[(1S)-1-cyano-1-phenylethyl] acetate
CID 13433573
3-methyl-2-pyridin-3-ylbutan-2-ol
CID 58641587
(2S)-2-amino-2-pyridin-3-ylpropanoic acid;hydrochloride
CID 71485674
diethyl 2-methyl-2-pyridin-3-ylpropanedioate
CID 57301531

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-pyridin-3-ylbut-3-yn-2-yl] acetate?
The IUPAC name of [(2R)-2-pyridin-3-ylbut-3-yn-2-yl] acetate (CID 46242247) is [(2R)-2-pyridin-3-ylbut-3-yn-2-yl] acetate.
What is the SMILES notation for [(2R)-2-pyridin-3-ylbut-3-yn-2-yl] acetate?
The canonical SMILES for [(2R)-2-pyridin-3-ylbut-3-yn-2-yl] acetate is C#C[C@@](C)(OC(C)=O)c1cccnc1.
What is the InChIKey of [(2R)-2-pyridin-3-ylbut-3-yn-2-yl] acetate?
The InChIKey is XUPYQVUBANXSEJ-LLVKDONJSA-N. The full InChI is InChI=1S/C11H11NO2/c1-4-11(3,14-9(2)13)10-6-5-7-12-8-10/h1,5-8H,2-3H3/t11-/m1/s1.
What are the key properties of [(2R)-2-pyridin-3-ylbut-3-yn-2-yl] acetate?
[(2R)-2-pyridin-3-ylbut-3-yn-2-yl] acetate has a molecular weight of 189.21 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-pyridin-3-ylbut-3-yn-2-yl] acetate is sourced from PubChem (CID 46242247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).