3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(oxan-4-yl)methanone

C13H21NO3 — CID 171937667

IUPAC3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)C1CC2COCC(C1)N2
InChIInChI=1S/C13H21NO3/c15-13(9-1-3-16-4-2-9)10-5-11-7-17-8-12(6-10)14-11/h9-12,14H,1-8H2
InChIKeyKQZISBAFGWTSHF-UHFFFAOYSA-N
MW239.31 g/mol
LogP0.75
Rot. Bonds2

About 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(oxan-4-yl)methanone

3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(oxan-4-yl)methanone (PubChem CID 171937667) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(oxan-4-yl)methanone.

Molecular Properties

Compound Name3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(oxan-4-yl)methanone
PubChem CID171937667
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)C1CC2COCC(C1)N2
InChIInChI=1S/C13H21NO3/c15-13(9-1-3-16-4-2-9)10-5-11-7-17-8-12(6-10)14-11/h9-12,14H,1-8H2
InChIKeyKQZISBAFGWTSHF-UHFFFAOYSA-N
XLogP0.75
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(oxan-4-yl)methanone?
The IUPAC name of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(oxan-4-yl)methanone (CID 171937667) is 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(oxan-4-yl)methanone.
What is the SMILES notation for 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(oxan-4-yl)methanone?
The canonical SMILES for 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(oxan-4-yl)methanone is O=C(C1CCOCC1)C1CC2COCC(C1)N2.
What is the InChIKey of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(oxan-4-yl)methanone?
The InChIKey is KQZISBAFGWTSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c15-13(9-1-3-16-4-2-9)10-5-11-7-17-8-12(6-10)14-11/h9-12,14H,1-8H2.
What are the key properties of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(oxan-4-yl)methanone?
3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(oxan-4-yl)methanone has a molecular weight of 239.31 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl(oxan-4-yl)methanone is sourced from PubChem (CID 171937667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).