2-(5-methoxy-2-pyridinyl)-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone

C13H16N2O3 — CID 128525960

IUPAC2-(5-methoxy-2-pyridinyl)-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone
SMILESCOc1ccc(CC(=O)N2C3COCC2C3)nc1
InChIInChI=1S/C13H16N2O3/c1-17-12-3-2-9(14-6-12)4-13(16)15-10-5-11(15)8-18-7-10/h2-3,6,10-11H,4-5,7-8H2,1H3
InChIKeyWYRPDMMHCOVGRB-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.63
Rot. Bonds3

About 2-(5-methoxy-2-pyridinyl)-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone

2-(5-methoxy-2-pyridinyl)-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone (PubChem CID 128525960) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-(5-methoxy-2-pyridinyl)-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone.

Molecular Properties

Compound Name2-(5-methoxy-2-pyridinyl)-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone
PubChem CID128525960
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-(5-methoxy-2-pyridinyl)-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone
SMILESCOc1ccc(CC(=O)N2C3COCC2C3)nc1
InChIInChI=1S/C13H16N2O3/c1-17-12-3-2-9(14-6-12)4-13(16)15-10-5-11(15)8-18-7-10/h2-3,6,10-11H,4-5,7-8H2,1H3
InChIKeyWYRPDMMHCOVGRB-UHFFFAOYSA-N
XLogP0.63
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-2-pyridinyl)-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone?
The IUPAC name of 2-(5-methoxy-2-pyridinyl)-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone (CID 128525960) is 2-(5-methoxy-2-pyridinyl)-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone.
What is the SMILES notation for 2-(5-methoxy-2-pyridinyl)-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone?
The canonical SMILES for 2-(5-methoxy-2-pyridinyl)-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone is COc1ccc(CC(=O)N2C3COCC2C3)nc1.
What is the InChIKey of 2-(5-methoxy-2-pyridinyl)-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone?
The InChIKey is WYRPDMMHCOVGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-17-12-3-2-9(14-6-12)4-13(16)15-10-5-11(15)8-18-7-10/h2-3,6,10-11H,4-5,7-8H2,1H3.
What are the key properties of 2-(5-methoxy-2-pyridinyl)-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone?
2-(5-methoxy-2-pyridinyl)-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone has a molecular weight of 248.28 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-2-pyridinyl)-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone is sourced from PubChem (CID 128525960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).