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

C14H25NO3 — CID 171937837

IUPAC5-methoxy-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one
SMILESCOCCCCC(=O)C1CC2COCC(C1)N2C
InChIInChI=1S/C14H25NO3/c1-15-12-7-11(8-13(15)10-18-9-12)14(16)5-3-4-6-17-2/h11-13H,3-10H2,1-2H3
InChIKeyAYVHAZMYNMNSHW-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.48
Rot. Bonds6

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

5-methoxy-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one (PubChem CID 171937837) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 5-methoxy-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one.

Molecular Properties

Compound Name5-methoxy-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one
PubChem CID171937837
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name5-methoxy-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one
SMILESCOCCCCC(=O)C1CC2COCC(C1)N2C
InChIInChI=1S/C14H25NO3/c1-15-12-7-11(8-13(15)10-18-9-12)14(16)5-3-4-6-17-2/h11-13H,3-10H2,1-2H3
InChIKeyAYVHAZMYNMNSHW-UHFFFAOYSA-N
XLogP1.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.48
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 5-methoxy-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one?
The IUPAC name of 5-methoxy-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one (CID 171937837) is 5-methoxy-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one.
What is the SMILES notation for 5-methoxy-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one?
The canonical SMILES for 5-methoxy-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one is COCCCCC(=O)C1CC2COCC(C1)N2C.
What is the InChIKey of 5-methoxy-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one?
The InChIKey is AYVHAZMYNMNSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-15-12-7-11(8-13(15)10-18-9-12)14(16)5-3-4-6-17-2/h11-13H,3-10H2,1-2H3.
What are the key properties of 5-methoxy-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one?
5-methoxy-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one has a molecular weight of 255.36 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one is sourced from PubChem (CID 171937837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).