5-spiro[1-azoniabicyclo[2.2.1]heptane-7,3'-pyrrolidine]-1-yl-1,2-oxazole

C12H18N3O+ — CID 69340977

IUPAC5-spiro[1-azoniabicyclo[2.2.1]heptane-7,3'-pyrrolidine]-1-yl-1,2-oxazole
SMILESc1cc([N+]23CCC(CC2)C32CCNC2)on1
InChIInChI=1S/C12H18N3O/c1-5-14-16-11(1)15-7-2-10(3-8-15)12(15)4-6-13-9-12/h1,5,10,13H,2-4,6-9H2/q+1
InChIKeyJIKRLFYFTATALA-UHFFFAOYSA-N
MW220.30 g/mol
LogP1.14
Rot. Bonds1

About 5-spiro[1-azoniabicyclo[2.2.1]heptane-7,3'-pyrrolidine]-1-yl-1,2-oxazole

5-spiro[1-azoniabicyclo[2.2.1]heptane-7,3'-pyrrolidine]-1-yl-1,2-oxazole (PubChem CID 69340977) has the molecular formula C12H18N3O+ and a molecular weight of 220.30 g/mol. Its IUPAC name is 5-spiro[1-azoniabicyclo[2.2.1]heptane-7,3'-pyrrolidine]-1-yl-1,2-oxazole.

Molecular Properties

Compound Name5-spiro[1-azoniabicyclo[2.2.1]heptane-7,3'-pyrrolidine]-1-yl-1,2-oxazole
PubChem CID69340977
Molecular FormulaC12H18N3O+
Molecular Weight220.30 g/mol
Exact Mass220.14
IUPAC Name5-spiro[1-azoniabicyclo[2.2.1]heptane-7,3'-pyrrolidine]-1-yl-1,2-oxazole
SMILESc1cc([N+]23CCC(CC2)C32CCNC2)on1
InChIInChI=1S/C12H18N3O/c1-5-14-16-11(1)15-7-2-10(3-8-15)12(15)4-6-13-9-12/h1,5,10,13H,2-4,6-9H2/q+1
InChIKeyJIKRLFYFTATALA-UHFFFAOYSA-N
XLogP1.14
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-spiro[1-azoniabicyclo[2.2.1]heptane-7,3'-pyrrolidine]-1-yl-1,2-oxazole?
The IUPAC name of 5-spiro[1-azoniabicyclo[2.2.1]heptane-7,3'-pyrrolidine]-1-yl-1,2-oxazole (CID 69340977) is 5-spiro[1-azoniabicyclo[2.2.1]heptane-7,3'-pyrrolidine]-1-yl-1,2-oxazole.
What is the SMILES notation for 5-spiro[1-azoniabicyclo[2.2.1]heptane-7,3'-pyrrolidine]-1-yl-1,2-oxazole?
The canonical SMILES for 5-spiro[1-azoniabicyclo[2.2.1]heptane-7,3'-pyrrolidine]-1-yl-1,2-oxazole is c1cc([N+]23CCC(CC2)C32CCNC2)on1.
What is the InChIKey of 5-spiro[1-azoniabicyclo[2.2.1]heptane-7,3'-pyrrolidine]-1-yl-1,2-oxazole?
The InChIKey is JIKRLFYFTATALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N3O/c1-5-14-16-11(1)15-7-2-10(3-8-15)12(15)4-6-13-9-12/h1,5,10,13H,2-4,6-9H2/q+1.
What are the key properties of 5-spiro[1-azoniabicyclo[2.2.1]heptane-7,3'-pyrrolidine]-1-yl-1,2-oxazole?
5-spiro[1-azoniabicyclo[2.2.1]heptane-7,3'-pyrrolidine]-1-yl-1,2-oxazole has a molecular weight of 220.30 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-spiro[1-azoniabicyclo[2.2.1]heptane-7,3'-pyrrolidine]-1-yl-1,2-oxazole is sourced from PubChem (CID 69340977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).