5-(2-methylpropyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

C9H15NO2 — CID 130318530

IUPAC5-(2-methylpropyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESCC(C)CN1CC2CC1C(=O)O2
InChIInChI=1S/C9H15NO2/c1-6(2)4-10-5-7-3-8(10)9(11)12-7/h6-8H,3-5H2,1-2H3
InChIKeyKPYCPAWFBXQRDM-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.64
Rot. Bonds2

About 5-(2-methylpropyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

5-(2-methylpropyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 130318530) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 5-(2-methylpropyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name5-(2-methylpropyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID130318530
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name5-(2-methylpropyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESCC(C)CN1CC2CC1C(=O)O2
InChIInChI=1S/C9H15NO2/c1-6(2)4-10-5-7-3-8(10)9(11)12-7/h6-8H,3-5H2,1-2H3
InChIKeyKPYCPAWFBXQRDM-UHFFFAOYSA-N
XLogP0.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 5-(2-methylpropyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 130318530) is 5-(2-methylpropyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 5-(2-methylpropyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 5-(2-methylpropyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is CC(C)CN1CC2CC1C(=O)O2.
What is the InChIKey of 5-(2-methylpropyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is KPYCPAWFBXQRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-6(2)4-10-5-7-3-8(10)9(11)12-7/h6-8H,3-5H2,1-2H3.
What are the key properties of 5-(2-methylpropyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
5-(2-methylpropyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 169.22 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 130318530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).