1-propylperoxy-2-azabicyclo[2.2.1]heptan-3-one

C9H15NO3 — CID 141121434

IUPAC1-propylperoxy-2-azabicyclo[2.2.1]heptan-3-one
SMILESCCCOOC12CCC(C1)C(=O)N2
InChIInChI=1S/C9H15NO3/c1-2-5-12-13-9-4-3-7(6-9)8(11)10-9/h7H,2-6H2,1H3,(H,10,11)
InChIKeyLCELBIYLUHIWCH-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.97
Rot. Bonds4

About 1-propylperoxy-2-azabicyclo[2.2.1]heptan-3-one

1-propylperoxy-2-azabicyclo[2.2.1]heptan-3-one (PubChem CID 141121434) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 1-propylperoxy-2-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name1-propylperoxy-2-azabicyclo[2.2.1]heptan-3-one
PubChem CID141121434
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name1-propylperoxy-2-azabicyclo[2.2.1]heptan-3-one
SMILESCCCOOC12CCC(C1)C(=O)N2
InChIInChI=1S/C9H15NO3/c1-2-5-12-13-9-4-3-7(6-9)8(11)10-9/h7H,2-6H2,1H3,(H,10,11)
InChIKeyLCELBIYLUHIWCH-UHFFFAOYSA-N
XLogP0.97
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propylperoxy-2-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 1-propylperoxy-2-azabicyclo[2.2.1]heptan-3-one (CID 141121434) is 1-propylperoxy-2-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 1-propylperoxy-2-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 1-propylperoxy-2-azabicyclo[2.2.1]heptan-3-one is CCCOOC12CCC(C1)C(=O)N2.
What is the InChIKey of 1-propylperoxy-2-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is LCELBIYLUHIWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-2-5-12-13-9-4-3-7(6-9)8(11)10-9/h7H,2-6H2,1H3,(H,10,11).
What are the key properties of 1-propylperoxy-2-azabicyclo[2.2.1]heptan-3-one?
1-propylperoxy-2-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 185.22 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylperoxy-2-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 141121434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).