2-[4-(8-azoniabicyclo[3.2.1]octan-8-yl)but-2-ynyl]-1,2-oxazolidin-3-one

C14H21N2O2+ — CID 91935638

IUPAC2-[4-(8-azoniabicyclo[3.2.1]octan-8-yl)but-2-ynyl]-1,2-oxazolidin-3-one
SMILESO=C1CCON1CC#CC[NH+]1C2CCCC1CC2
InChIInChI=1S/C14H20N2O2/c17-14-8-11-18-16(14)10-2-1-9-15-12-4-3-5-13(15)7-6-12/h12-13H,3-11H2/p+1
InChIKeySSMAVSKHSJRASD-UHFFFAOYSA-O
MW249.33 g/mol
LogP-0.25
Rot. Bonds2

About 2-[4-(8-azoniabicyclo[3.2.1]octan-8-yl)but-2-ynyl]-1,2-oxazolidin-3-one

2-[4-(8-azoniabicyclo[3.2.1]octan-8-yl)but-2-ynyl]-1,2-oxazolidin-3-one (PubChem CID 91935638) has the molecular formula C14H21N2O2+ and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-[4-(8-azoniabicyclo[3.2.1]octan-8-yl)but-2-ynyl]-1,2-oxazolidin-3-one.

Molecular Properties

Compound Name2-[4-(8-azoniabicyclo[3.2.1]octan-8-yl)but-2-ynyl]-1,2-oxazolidin-3-one
PubChem CID91935638
Molecular FormulaC14H21N2O2+
Molecular Weight249.33 g/mol
Exact Mass249.16
IUPAC Name2-[4-(8-azoniabicyclo[3.2.1]octan-8-yl)but-2-ynyl]-1,2-oxazolidin-3-one
SMILESO=C1CCON1CC#CC[NH+]1C2CCCC1CC2
InChIInChI=1S/C14H20N2O2/c17-14-8-11-18-16(14)10-2-1-9-15-12-4-3-5-13(15)7-6-12/h12-13H,3-11H2/p+1
InChIKeySSMAVSKHSJRASD-UHFFFAOYSA-O
XLogP-0.25
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-azoniabicyclo[3.2.1]octan-8-yl)but-2-ynyl]-1,2-oxazolidin-3-one?
The IUPAC name of 2-[4-(8-azoniabicyclo[3.2.1]octan-8-yl)but-2-ynyl]-1,2-oxazolidin-3-one (CID 91935638) is 2-[4-(8-azoniabicyclo[3.2.1]octan-8-yl)but-2-ynyl]-1,2-oxazolidin-3-one.
What is the SMILES notation for 2-[4-(8-azoniabicyclo[3.2.1]octan-8-yl)but-2-ynyl]-1,2-oxazolidin-3-one?
The canonical SMILES for 2-[4-(8-azoniabicyclo[3.2.1]octan-8-yl)but-2-ynyl]-1,2-oxazolidin-3-one is O=C1CCON1CC#CC[NH+]1C2CCCC1CC2.
What is the InChIKey of 2-[4-(8-azoniabicyclo[3.2.1]octan-8-yl)but-2-ynyl]-1,2-oxazolidin-3-one?
The InChIKey is SSMAVSKHSJRASD-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20N2O2/c17-14-8-11-18-16(14)10-2-1-9-15-12-4-3-5-13(15)7-6-12/h12-13H,3-11H2/p+1.
What are the key properties of 2-[4-(8-azoniabicyclo[3.2.1]octan-8-yl)but-2-ynyl]-1,2-oxazolidin-3-one?
2-[4-(8-azoniabicyclo[3.2.1]octan-8-yl)but-2-ynyl]-1,2-oxazolidin-3-one has a molecular weight of 249.33 g/mol, XLogP of -0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-azoniabicyclo[3.2.1]octan-8-yl)but-2-ynyl]-1,2-oxazolidin-3-one is sourced from PubChem (CID 91935638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).