2-acetyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one

C10H15NO2 — CID 4737330

IUPAC2-acetyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCC(=O)C1C(=O)CC2CCC1N2C
InChIInChI=1S/C10H15NO2/c1-6(12)10-8-4-3-7(11(8)2)5-9(10)13/h7-8,10H,3-5H2,1-2H3
InChIKeyRRVYNTIMCKKZCN-UHFFFAOYSA-N
MW181.23 g/mol
LogP0.63
Rot. Bonds1

About 2-acetyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one

2-acetyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 4737330) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 2-acetyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name2-acetyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one
PubChem CID4737330
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name2-acetyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCC(=O)C1C(=O)CC2CCC1N2C
InChIInChI=1S/C10H15NO2/c1-6(12)10-8-4-3-7(11(8)2)5-9(10)13/h7-8,10H,3-5H2,1-2H3
InChIKeyRRVYNTIMCKKZCN-UHFFFAOYSA-N
XLogP0.63
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-acetyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of 2-acetyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one (CID 4737330) is 2-acetyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 2-acetyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 2-acetyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one is CC(=O)C1C(=O)CC2CCC1N2C.
What is the InChIKey of 2-acetyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is RRVYNTIMCKKZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-6(12)10-8-4-3-7(11(8)2)5-9(10)13/h7-8,10H,3-5H2,1-2H3.
What are the key properties of 2-acetyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
2-acetyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 181.23 g/mol, XLogP of 0.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 4737330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).