9-(2-methyl-2-thiophen-2-ylpropyl)-9-azabicyclo[3.3.1]nonan-3-one

C16H23NOS — CID 80527761

IUPAC9-(2-methyl-2-thiophen-2-ylpropyl)-9-azabicyclo[3.3.1]nonan-3-one
SMILESCC(C)(CN1C2CCCC1CC(=O)C2)c1cccs1
InChIInChI=1S/C16H23NOS/c1-16(2,15-7-4-8-19-15)11-17-12-5-3-6-13(17)10-14(18)9-12/h4,7-8,12-13H,3,5-6,9-11H2,1-2H3
InChIKeyZJTQATRRDZXGHD-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.61
Rot. Bonds3

About 9-(2-methyl-2-thiophen-2-ylpropyl)-9-azabicyclo[3.3.1]nonan-3-one

9-(2-methyl-2-thiophen-2-ylpropyl)-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 80527761) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 9-(2-methyl-2-thiophen-2-ylpropyl)-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name9-(2-methyl-2-thiophen-2-ylpropyl)-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID80527761
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name9-(2-methyl-2-thiophen-2-ylpropyl)-9-azabicyclo[3.3.1]nonan-3-one
SMILESCC(C)(CN1C2CCCC1CC(=O)C2)c1cccs1
InChIInChI=1S/C16H23NOS/c1-16(2,15-7-4-8-19-15)11-17-12-5-3-6-13(17)10-14(18)9-12/h4,7-8,12-13H,3,5-6,9-11H2,1-2H3
InChIKeyZJTQATRRDZXGHD-UHFFFAOYSA-N
XLogP3.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(2-methyl-2-thiophen-2-ylpropyl)-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 9-(2-methyl-2-thiophen-2-ylpropyl)-9-azabicyclo[3.3.1]nonan-3-one (CID 80527761) is 9-(2-methyl-2-thiophen-2-ylpropyl)-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 9-(2-methyl-2-thiophen-2-ylpropyl)-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 9-(2-methyl-2-thiophen-2-ylpropyl)-9-azabicyclo[3.3.1]nonan-3-one is CC(C)(CN1C2CCCC1CC(=O)C2)c1cccs1.
What is the InChIKey of 9-(2-methyl-2-thiophen-2-ylpropyl)-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is ZJTQATRRDZXGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-16(2,15-7-4-8-19-15)11-17-12-5-3-6-13(17)10-14(18)9-12/h4,7-8,12-13H,3,5-6,9-11H2,1-2H3.
What are the key properties of 9-(2-methyl-2-thiophen-2-ylpropyl)-9-azabicyclo[3.3.1]nonan-3-one?
9-(2-methyl-2-thiophen-2-ylpropyl)-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 277.43 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methyl-2-thiophen-2-ylpropyl)-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 80527761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).