1-(8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one

C11H17NO — CID 164654341

IUPAC1-(8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one
SMILESC=CCC(=O)C1CC2CCC(C1)N2
InChIInChI=1S/C11H17NO/c1-2-3-11(13)8-6-9-4-5-10(7-8)12-9/h2,8-10,12H,1,3-7H2
InChIKeySDKBMDXJACLSFH-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.66
Rot. Bonds3

About 1-(8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one

1-(8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one (PubChem CID 164654341) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1-(8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one.

Molecular Properties

Compound Name1-(8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one
PubChem CID164654341
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1-(8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one
SMILESC=CCC(=O)C1CC2CCC(C1)N2
InChIInChI=1S/C11H17NO/c1-2-3-11(13)8-6-9-4-5-10(7-8)12-9/h2,8-10,12H,1,3-7H2
InChIKeySDKBMDXJACLSFH-UHFFFAOYSA-N
XLogP1.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one?
The IUPAC name of 1-(8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one (CID 164654341) is 1-(8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one.
What is the SMILES notation for 1-(8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one?
The canonical SMILES for 1-(8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one is C=CCC(=O)C1CC2CCC(C1)N2.
What is the InChIKey of 1-(8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one?
The InChIKey is SDKBMDXJACLSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-2-3-11(13)8-6-9-4-5-10(7-8)12-9/h2,8-10,12H,1,3-7H2.
What are the key properties of 1-(8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one?
1-(8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one has a molecular weight of 179.26 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one is sourced from PubChem (CID 164654341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).