(Z)-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)but-2-en-1-one

C11H17NO2 — CID 171938995

IUPAC(Z)-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)but-2-en-1-one
SMILESC/C=C\C(=O)C1CC2COCC(C1)N2
InChIInChI=1S/C11H17NO2/c1-2-3-11(13)8-4-9-6-14-7-10(5-8)12-9/h2-3,8-10,12H,4-7H2,1H3/b3-2-
InChIKeyIOBXWBOADVBUCM-IHWYPQMZSA-N
MW195.26 g/mol
LogP0.90
Rot. Bonds2

About (Z)-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)but-2-en-1-one

(Z)-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)but-2-en-1-one (PubChem CID 171938995) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is (Z)-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)but-2-en-1-one
PubChem CID171938995
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name(Z)-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)but-2-en-1-one
SMILESC/C=C\C(=O)C1CC2COCC(C1)N2
InChIInChI=1S/C11H17NO2/c1-2-3-11(13)8-4-9-6-14-7-10(5-8)12-9/h2-3,8-10,12H,4-7H2,1H3/b3-2-
InChIKeyIOBXWBOADVBUCM-IHWYPQMZSA-N
XLogP0.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)but-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)but-2-en-1-one?
The IUPAC name of (Z)-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)but-2-en-1-one (CID 171938995) is (Z)-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)but-2-en-1-one.
What is the SMILES notation for (Z)-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)but-2-en-1-one?
The canonical SMILES for (Z)-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)but-2-en-1-one is C/C=C\C(=O)C1CC2COCC(C1)N2.
What is the InChIKey of (Z)-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)but-2-en-1-one?
The InChIKey is IOBXWBOADVBUCM-IHWYPQMZSA-N. The full InChI is InChI=1S/C11H17NO2/c1-2-3-11(13)8-4-9-6-14-7-10(5-8)12-9/h2-3,8-10,12H,4-7H2,1H3/b3-2-.
What are the key properties of (Z)-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)but-2-en-1-one?
(Z)-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)but-2-en-1-one has a molecular weight of 195.26 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)but-2-en-1-one is sourced from PubChem (CID 171938995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).