5-methoxy-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one

C13H23NO3 — CID 171937836

IUPAC5-methoxy-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one
SMILESCOCCCCC(=O)C1CC2COCC(C1)N2
InChIInChI=1S/C13H23NO3/c1-16-5-3-2-4-13(15)10-6-11-8-17-9-12(7-10)14-11/h10-12,14H,2-9H2,1H3
InChIKeyCLDISHZSDLRCPP-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.14
Rot. Bonds6

About 5-methoxy-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one

5-methoxy-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one (PubChem CID 171937836) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 5-methoxy-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one.

Molecular Properties

Compound Name5-methoxy-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one
PubChem CID171937836
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name5-methoxy-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one
SMILESCOCCCCC(=O)C1CC2COCC(C1)N2
InChIInChI=1S/C13H23NO3/c1-16-5-3-2-4-13(15)10-6-11-8-17-9-12(7-10)14-11/h10-12,14H,2-9H2,1H3
InChIKeyCLDISHZSDLRCPP-UHFFFAOYSA-N
XLogP1.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one?
The IUPAC name of 5-methoxy-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one (CID 171937836) is 5-methoxy-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one.
What is the SMILES notation for 5-methoxy-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one?
The canonical SMILES for 5-methoxy-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one is COCCCCC(=O)C1CC2COCC(C1)N2.
What is the InChIKey of 5-methoxy-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one?
The InChIKey is CLDISHZSDLRCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-16-5-3-2-4-13(15)10-6-11-8-17-9-12(7-10)14-11/h10-12,14H,2-9H2,1H3.
What are the key properties of 5-methoxy-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one?
5-methoxy-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one has a molecular weight of 241.33 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one is sourced from PubChem (CID 171937836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).