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

C13H23NO2Si — CID 171938057

IUPAC1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-trimethylsilylprop-2-en-1-one
SMILESC=C(C(=O)C1CC2COCC(C1)N2)[Si](C)(C)C
InChIInChI=1S/C13H23NO2Si/c1-9(17(2,3)4)13(15)10-5-11-7-16-8-12(6-10)14-11/h10-12,14H,1,5-8H2,2-4H3
InChIKeyMIIWWTOCLXKCSE-UHFFFAOYSA-N
MW253.42 g/mol
LogP1.76
Rot. Bonds3

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

1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-trimethylsilylprop-2-en-1-one (PubChem CID 171938057) has the molecular formula C13H23NO2Si and a molecular weight of 253.42 g/mol. Its IUPAC name is 1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-trimethylsilylprop-2-en-1-one.

Molecular Properties

Compound Name1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-trimethylsilylprop-2-en-1-one
PubChem CID171938057
Molecular FormulaC13H23NO2Si
Molecular Weight253.42 g/mol
Exact Mass253.15
IUPAC Name1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-trimethylsilylprop-2-en-1-one
SMILESC=C(C(=O)C1CC2COCC(C1)N2)[Si](C)(C)C
InChIInChI=1S/C13H23NO2Si/c1-9(17(2,3)4)13(15)10-5-11-7-16-8-12(6-10)14-11/h10-12,14H,1,5-8H2,2-4H3
InChIKeyMIIWWTOCLXKCSE-UHFFFAOYSA-N
XLogP1.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.42
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-trimethylsilylprop-2-en-1-one?
The IUPAC name of 1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-trimethylsilylprop-2-en-1-one (CID 171938057) is 1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-trimethylsilylprop-2-en-1-one.
What is the SMILES notation for 1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-trimethylsilylprop-2-en-1-one?
The canonical SMILES for 1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-trimethylsilylprop-2-en-1-one is C=C(C(=O)C1CC2COCC(C1)N2)[Si](C)(C)C.
What is the InChIKey of 1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-trimethylsilylprop-2-en-1-one?
The InChIKey is MIIWWTOCLXKCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2Si/c1-9(17(2,3)4)13(15)10-5-11-7-16-8-12(6-10)14-11/h10-12,14H,1,5-8H2,2-4H3.
What are the key properties of 1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-trimethylsilylprop-2-en-1-one?
1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-trimethylsilylprop-2-en-1-one has a molecular weight of 253.42 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-trimethylsilylprop-2-en-1-one is sourced from PubChem (CID 171938057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).