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

C11H17NO2 — CID 63762030

IUPAC1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)but-3-en-1-one
SMILESC=CCC(=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C11H17NO2/c1-2-3-11(14)12-8-4-5-9(12)7-10(13)6-8/h2,8-10,13H,1,3-7H2
InChIKeyHMLFVBFYPCLCFF-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.08
Rot. Bonds2

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

1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)but-3-en-1-one (PubChem CID 63762030) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)but-3-en-1-one.

Molecular Properties

Compound Name1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)but-3-en-1-one
PubChem CID63762030
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)but-3-en-1-one
SMILESC=CCC(=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C11H17NO2/c1-2-3-11(14)12-8-4-5-9(12)7-10(13)6-8/h2,8-10,13H,1,3-7H2
InChIKeyHMLFVBFYPCLCFF-UHFFFAOYSA-N
XLogP1.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.08
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-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)but-3-en-1-one?
The IUPAC name of 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)but-3-en-1-one (CID 63762030) is 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)but-3-en-1-one.
What is the SMILES notation for 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)but-3-en-1-one?
The canonical SMILES for 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)but-3-en-1-one is C=CCC(=O)N1C2CCC1CC(O)C2.
What is the InChIKey of 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)but-3-en-1-one?
The InChIKey is HMLFVBFYPCLCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-2-3-11(14)12-8-4-5-9(12)7-10(13)6-8/h2,8-10,13H,1,3-7H2.
What are the key properties of 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)but-3-en-1-one?
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)but-3-en-1-one has a molecular weight of 195.26 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)but-3-en-1-one is sourced from PubChem (CID 63762030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).