4-methoxy-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)butan-1-one

C13H23NO3 — CID 171938492

IUPAC4-methoxy-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)butan-1-one
SMILESCOCCCC(=O)C1CC2COCC(C1)N2C
InChIInChI=1S/C13H23NO3/c1-14-11-6-10(7-12(14)9-17-8-11)13(15)4-3-5-16-2/h10-12H,3-9H2,1-2H3
InChIKeyVAJXNOFEXMHANU-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.09
Rot. Bonds5

About 4-methoxy-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)butan-1-one

4-methoxy-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)butan-1-one (PubChem CID 171938492) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 4-methoxy-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)butan-1-one.

Molecular Properties

Compound Name4-methoxy-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)butan-1-one
PubChem CID171938492
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name4-methoxy-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)butan-1-one
SMILESCOCCCC(=O)C1CC2COCC(C1)N2C
InChIInChI=1S/C13H23NO3/c1-14-11-6-10(7-12(14)9-17-8-11)13(15)4-3-5-16-2/h10-12H,3-9H2,1-2H3
InChIKeyVAJXNOFEXMHANU-UHFFFAOYSA-N
XLogP1.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.09
H-Bond Donors ≤ 50
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 4-methoxy-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)butan-1-one?
The IUPAC name of 4-methoxy-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)butan-1-one (CID 171938492) is 4-methoxy-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)butan-1-one.
What is the SMILES notation for 4-methoxy-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)butan-1-one?
The canonical SMILES for 4-methoxy-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)butan-1-one is COCCCC(=O)C1CC2COCC(C1)N2C.
What is the InChIKey of 4-methoxy-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)butan-1-one?
The InChIKey is VAJXNOFEXMHANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-14-11-6-10(7-12(14)9-17-8-11)13(15)4-3-5-16-2/h10-12H,3-9H2,1-2H3.
What are the key properties of 4-methoxy-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)butan-1-one?
4-methoxy-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)butan-1-one has a molecular weight of 241.33 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)butan-1-one is sourced from PubChem (CID 171938492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).