7-ethyl-5,5-dimethyl-3-oxa-1-azabicyclo[4.1.0]heptan-2-one

C9H15NO2 — CID 123613576

IUPAC7-ethyl-5,5-dimethyl-3-oxa-1-azabicyclo[4.1.0]heptan-2-one
SMILESCCC1C2N1C(=O)OCC2(C)C
InChIInChI=1S/C9H15NO2/c1-4-6-7-9(2,3)5-12-8(11)10(6)7/h6-7H,4-5H2,1-3H3
InChIKeyZDULDCOHCGZMPL-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.63
Rot. Bonds1

About 7-ethyl-5,5-dimethyl-3-oxa-1-azabicyclo[4.1.0]heptan-2-one

7-ethyl-5,5-dimethyl-3-oxa-1-azabicyclo[4.1.0]heptan-2-one (PubChem CID 123613576) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 7-ethyl-5,5-dimethyl-3-oxa-1-azabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name7-ethyl-5,5-dimethyl-3-oxa-1-azabicyclo[4.1.0]heptan-2-one
PubChem CID123613576
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name7-ethyl-5,5-dimethyl-3-oxa-1-azabicyclo[4.1.0]heptan-2-one
SMILESCCC1C2N1C(=O)OCC2(C)C
InChIInChI=1S/C9H15NO2/c1-4-6-7-9(2,3)5-12-8(11)10(6)7/h6-7H,4-5H2,1-3H3
InChIKeyZDULDCOHCGZMPL-UHFFFAOYSA-N
XLogP1.63
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-5,5-dimethyl-3-oxa-1-azabicyclo[4.1.0]heptan-2-one?
The IUPAC name of 7-ethyl-5,5-dimethyl-3-oxa-1-azabicyclo[4.1.0]heptan-2-one (CID 123613576) is 7-ethyl-5,5-dimethyl-3-oxa-1-azabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for 7-ethyl-5,5-dimethyl-3-oxa-1-azabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for 7-ethyl-5,5-dimethyl-3-oxa-1-azabicyclo[4.1.0]heptan-2-one is CCC1C2N1C(=O)OCC2(C)C.
What is the InChIKey of 7-ethyl-5,5-dimethyl-3-oxa-1-azabicyclo[4.1.0]heptan-2-one?
The InChIKey is ZDULDCOHCGZMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-4-6-7-9(2,3)5-12-8(11)10(6)7/h6-7H,4-5H2,1-3H3.
What are the key properties of 7-ethyl-5,5-dimethyl-3-oxa-1-azabicyclo[4.1.0]heptan-2-one?
7-ethyl-5,5-dimethyl-3-oxa-1-azabicyclo[4.1.0]heptan-2-one has a molecular weight of 169.22 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-5,5-dimethyl-3-oxa-1-azabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 123613576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).