3'-(4-chlorophenyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2-oxazole]

C15H17ClN2O — CID 91256046

IUPAC3'-(4-chlorophenyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2-oxazole]
SMILESClc1ccc(C2=CC3(CN4CCC3CC4)ON2)cc1
InChIInChI=1S/C15H17ClN2O/c16-13-3-1-11(2-4-13)14-9-15(19-17-14)10-18-7-5-12(15)6-8-18/h1-4,9,12,17H,5-8,10H2
InChIKeyXYAMQDDOOUJXHA-UHFFFAOYSA-N
MW276.77 g/mol
LogP2.68
Rot. Bonds1

About 3'-(4-chlorophenyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2-oxazole]

3'-(4-chlorophenyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2-oxazole] (PubChem CID 91256046) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is 3'-(4-chlorophenyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2-oxazole].

Molecular Properties

Compound Name3'-(4-chlorophenyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2-oxazole]
PubChem CID91256046
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC Name3'-(4-chlorophenyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2-oxazole]
SMILESClc1ccc(C2=CC3(CN4CCC3CC4)ON2)cc1
InChIInChI=1S/C15H17ClN2O/c16-13-3-1-11(2-4-13)14-9-15(19-17-14)10-18-7-5-12(15)6-8-18/h1-4,9,12,17H,5-8,10H2
InChIKeyXYAMQDDOOUJXHA-UHFFFAOYSA-N
XLogP2.68
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3'-(4-chlorophenyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2-oxazole]?
The IUPAC name of 3'-(4-chlorophenyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2-oxazole] (CID 91256046) is 3'-(4-chlorophenyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2-oxazole].
What is the SMILES notation for 3'-(4-chlorophenyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2-oxazole]?
The canonical SMILES for 3'-(4-chlorophenyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2-oxazole] is Clc1ccc(C2=CC3(CN4CCC3CC4)ON2)cc1.
What is the InChIKey of 3'-(4-chlorophenyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2-oxazole]?
The InChIKey is XYAMQDDOOUJXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O/c16-13-3-1-11(2-4-13)14-9-15(19-17-14)10-18-7-5-12(15)6-8-18/h1-4,9,12,17H,5-8,10H2.
What are the key properties of 3'-(4-chlorophenyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2-oxazole]?
3'-(4-chlorophenyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2-oxazole] has a molecular weight of 276.77 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(4-chlorophenyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2-oxazole] is sourced from PubChem (CID 91256046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).