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

C13H21NO2 — CID 171938638

IUPAC4-methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-3-en-1-one
SMILESCC(C)=CCC(=O)C1CC2COCC(C1)N2
InChIInChI=1S/C13H21NO2/c1-9(2)3-4-13(15)10-5-11-7-16-8-12(6-10)14-11/h3,10-12,14H,4-8H2,1-2H3
InChIKeyBTLKOZWDOJSIOU-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.68
Rot. Bonds3

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

4-methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-3-en-1-one (PubChem CID 171938638) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 4-methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-3-en-1-one.

Molecular Properties

Compound Name4-methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-3-en-1-one
PubChem CID171938638
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name4-methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-3-en-1-one
SMILESCC(C)=CCC(=O)C1CC2COCC(C1)N2
InChIInChI=1S/C13H21NO2/c1-9(2)3-4-13(15)10-5-11-7-16-8-12(6-10)14-11/h3,10-12,14H,4-8H2,1-2H3
InChIKeyBTLKOZWDOJSIOU-UHFFFAOYSA-N
XLogP1.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-3-en-1-one?
The IUPAC name of 4-methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-3-en-1-one (CID 171938638) is 4-methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-3-en-1-one.
What is the SMILES notation for 4-methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-3-en-1-one?
The canonical SMILES for 4-methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-3-en-1-one is CC(C)=CCC(=O)C1CC2COCC(C1)N2.
What is the InChIKey of 4-methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-3-en-1-one?
The InChIKey is BTLKOZWDOJSIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-9(2)3-4-13(15)10-5-11-7-16-8-12(6-10)14-11/h3,10-12,14H,4-8H2,1-2H3.
What are the key properties of 4-methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-3-en-1-one?
4-methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-3-en-1-one has a molecular weight of 223.32 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pent-3-en-1-one is sourced from PubChem (CID 171938638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).