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

C15H27NO2 — CID 171937828

IUPAC5-methoxy-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one
SMILESCOCCCCC(=O)C1CC2CCCC(C1)N2C
InChIInChI=1S/C15H27NO2/c1-16-13-6-5-7-14(16)11-12(10-13)15(17)8-3-4-9-18-2/h12-14H,3-11H2,1-2H3
InChIKeyXIRCWJLNATUONA-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.64
Rot. Bonds6

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

5-methoxy-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one (PubChem CID 171937828) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 5-methoxy-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one.

Molecular Properties

Compound Name5-methoxy-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one
PubChem CID171937828
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name5-methoxy-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one
SMILESCOCCCCC(=O)C1CC2CCCC(C1)N2C
InChIInChI=1S/C15H27NO2/c1-16-13-6-5-7-14(16)11-12(10-13)15(17)8-3-4-9-18-2/h12-14H,3-11H2,1-2H3
InChIKeyXIRCWJLNATUONA-UHFFFAOYSA-N
XLogP2.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one?
The IUPAC name of 5-methoxy-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one (CID 171937828) is 5-methoxy-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one.
What is the SMILES notation for 5-methoxy-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one?
The canonical SMILES for 5-methoxy-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one is COCCCCC(=O)C1CC2CCCC(C1)N2C.
What is the InChIKey of 5-methoxy-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one?
The InChIKey is XIRCWJLNATUONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-16-13-6-5-7-14(16)11-12(10-13)15(17)8-3-4-9-18-2/h12-14H,3-11H2,1-2H3.
What are the key properties of 5-methoxy-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one?
5-methoxy-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one has a molecular weight of 253.39 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one is sourced from PubChem (CID 171937828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).