1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-one

C8H13NO2 — CID 131091838

IUPAC1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-one
SMILESCC(=O)CN1CC2CC1CO2
InChIInChI=1S/C8H13NO2/c1-6(10)3-9-4-8-2-7(9)5-11-8/h7-8H,2-5H2,1H3
InChIKeyWBNBMXPMBGIFPX-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.05
Rot. Bonds2

About 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-one

1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-one (PubChem CID 131091838) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-one.

Molecular Properties

Compound Name1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-one
PubChem CID131091838
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-one
SMILESCC(=O)CN1CC2CC1CO2
InChIInChI=1S/C8H13NO2/c1-6(10)3-9-4-8-2-7(9)5-11-8/h7-8H,2-5H2,1H3
InChIKeyWBNBMXPMBGIFPX-UHFFFAOYSA-N
XLogP0.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-one?
The IUPAC name of 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-one (CID 131091838) is 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-one.
What is the SMILES notation for 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-one?
The canonical SMILES for 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-one is CC(=O)CN1CC2CC1CO2.
What is the InChIKey of 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-one?
The InChIKey is WBNBMXPMBGIFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-6(10)3-9-4-8-2-7(9)5-11-8/h7-8H,2-5H2,1H3.
What are the key properties of 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-one?
1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-one has a molecular weight of 155.20 g/mol, XLogP of 0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-one is sourced from PubChem (CID 131091838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).