2-oxa-4-azabicyclo[3.1.1]heptane

C5H9NO — CID 148899268

IUPAC2-oxa-4-azabicyclo[3.1.1]heptane
SMILESC1NC2CC(C2)O1
InChIInChI=1S/C5H9NO/c1-4-2-5(1)7-3-6-4/h4-6H,1-3H2
InChIKeyPGLVOTHZKACXJK-UHFFFAOYSA-N
MW99.13 g/mol
LogP0.09
Rot. Bonds

About 2-oxa-4-azabicyclo[3.1.1]heptane

2-oxa-4-azabicyclo[3.1.1]heptane (PubChem CID 148899268) has the molecular formula C5H9NO and a molecular weight of 99.13 g/mol. Its IUPAC name is 2-oxa-4-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name2-oxa-4-azabicyclo[3.1.1]heptane
PubChem CID148899268
Molecular FormulaC5H9NO
Molecular Weight99.13 g/mol
Exact Mass99.07
IUPAC Name2-oxa-4-azabicyclo[3.1.1]heptane
SMILESC1NC2CC(C2)O1
InChIInChI=1S/C5H9NO/c1-4-2-5(1)7-3-6-4/h4-6H,1-3H2
InChIKeyPGLVOTHZKACXJK-UHFFFAOYSA-N
XLogP0.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.13
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-oxa-4-azabicyclo[3.1.1]heptane?
The IUPAC name of 2-oxa-4-azabicyclo[3.1.1]heptane (CID 148899268) is 2-oxa-4-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 2-oxa-4-azabicyclo[3.1.1]heptane?
The canonical SMILES for 2-oxa-4-azabicyclo[3.1.1]heptane is C1NC2CC(C2)O1.
What is the InChIKey of 2-oxa-4-azabicyclo[3.1.1]heptane?
The InChIKey is PGLVOTHZKACXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO/c1-4-2-5(1)7-3-6-4/h4-6H,1-3H2.
What are the key properties of 2-oxa-4-azabicyclo[3.1.1]heptane?
2-oxa-4-azabicyclo[3.1.1]heptane has a molecular weight of 99.13 g/mol, XLogP of 0.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxa-4-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 148899268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).