3-methyl-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one

C10H15NO2 — CID 130710436

IUPAC3-methyl-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)N1CC2CC1CO2
InChIInChI=1S/C10H15NO2/c1-7(2)3-10(12)11-5-9-4-8(11)6-13-9/h3,8-9H,4-6H2,1-2H3
InChIKeyXPKHLUXODUSRDX-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.95
Rot. Bonds1

About 3-methyl-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one

3-methyl-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one (PubChem CID 130710436) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is 3-methyl-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one
PubChem CID130710436
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Name3-methyl-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)N1CC2CC1CO2
InChIInChI=1S/C10H15NO2/c1-7(2)3-10(12)11-5-9-4-8(11)6-13-9/h3,8-9H,4-6H2,1-2H3
InChIKeyXPKHLUXODUSRDX-UHFFFAOYSA-N
XLogP0.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one?
The IUPAC name of 3-methyl-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one (CID 130710436) is 3-methyl-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one?
The canonical SMILES for 3-methyl-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one is CC(C)=CC(=O)N1CC2CC1CO2.
What is the InChIKey of 3-methyl-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one?
The InChIKey is XPKHLUXODUSRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-7(2)3-10(12)11-5-9-4-8(11)6-13-9/h3,8-9H,4-6H2,1-2H3.
What are the key properties of 3-methyl-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one?
3-methyl-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one has a molecular weight of 181.24 g/mol, XLogP of 0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one is sourced from PubChem (CID 130710436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).