3'-benzylspiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2-oxazole]

C16H20N2O — CID 90928991

IUPAC3'-benzylspiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2-oxazole]
SMILESC1=C(Cc2ccccc2)NOC12CN1CCC2CC1
InChIInChI=1S/C16H20N2O/c1-2-4-13(5-3-1)10-15-11-16(19-17-15)12-18-8-6-14(16)7-9-18/h1-5,11,14,17H,6-10,12H2
InChIKeySCALFMHJUYZXRV-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.11
Rot. Bonds2

About 3'-benzylspiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2-oxazole]

3'-benzylspiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2-oxazole] (PubChem CID 90928991) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 3'-benzylspiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2-oxazole].

Molecular Properties

Compound Name3'-benzylspiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2-oxazole]
PubChem CID90928991
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name3'-benzylspiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2-oxazole]
SMILESC1=C(Cc2ccccc2)NOC12CN1CCC2CC1
InChIInChI=1S/C16H20N2O/c1-2-4-13(5-3-1)10-15-11-16(19-17-15)12-18-8-6-14(16)7-9-18/h1-5,11,14,17H,6-10,12H2
InChIKeySCALFMHJUYZXRV-UHFFFAOYSA-N
XLogP2.11
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Phenyl-1-oxa-2,9-diazaspiro[4.5]dec-3-ene
CID 90757823
3'-(2,4,6-trimethylphenyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2-oxazole]
CID 90927053
3'-(4-chlorophenyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2-oxazole]
CID 91256046
3'-phenylspiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2-oxazole]
CID 91461039

Frequently Asked Questions

What is the IUPAC name of 3'-benzylspiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2-oxazole]?
The IUPAC name of 3'-benzylspiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2-oxazole] (CID 90928991) is 3'-benzylspiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2-oxazole].
What is the SMILES notation for 3'-benzylspiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2-oxazole]?
The canonical SMILES for 3'-benzylspiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2-oxazole] is C1=C(Cc2ccccc2)NOC12CN1CCC2CC1.
What is the InChIKey of 3'-benzylspiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2-oxazole]?
The InChIKey is SCALFMHJUYZXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-2-4-13(5-3-1)10-15-11-16(19-17-15)12-18-8-6-14(16)7-9-18/h1-5,11,14,17H,6-10,12H2.
What are the key properties of 3'-benzylspiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2-oxazole]?
3'-benzylspiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2-oxazole] has a molecular weight of 256.35 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-benzylspiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2-oxazole] is sourced from PubChem (CID 90928991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).