7-ethynyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonan-2-one

C13H19NO — CID 134835284

IUPAC7-ethynyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonan-2-one
SMILESC#CC1(C)CC2(C)CNC(=O)C(C)(C1)C2
InChIInChI=1S/C13H19NO/c1-5-11(2)6-12(3)8-13(4,7-11)10(15)14-9-12/h1H,6-9H2,2-4H3,(H,14,15)
InChIKeyMMEYFQCBVXOTOL-UHFFFAOYSA-N
MW205.30 g/mol
LogP1.95
Rot. Bonds

About 7-ethynyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonan-2-one

7-ethynyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonan-2-one (PubChem CID 134835284) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 7-ethynyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonan-2-one.

Molecular Properties

Compound Name7-ethynyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonan-2-one
PubChem CID134835284
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name7-ethynyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonan-2-one
SMILESC#CC1(C)CC2(C)CNC(=O)C(C)(C1)C2
InChIInChI=1S/C13H19NO/c1-5-11(2)6-12(3)8-13(4,7-11)10(15)14-9-12/h1H,6-9H2,2-4H3,(H,14,15)
InChIKeyMMEYFQCBVXOTOL-UHFFFAOYSA-N
XLogP1.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethynyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonan-2-one?
The IUPAC name of 7-ethynyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonan-2-one (CID 134835284) is 7-ethynyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonan-2-one.
What is the SMILES notation for 7-ethynyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonan-2-one?
The canonical SMILES for 7-ethynyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonan-2-one is C#CC1(C)CC2(C)CNC(=O)C(C)(C1)C2.
What is the InChIKey of 7-ethynyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonan-2-one?
The InChIKey is MMEYFQCBVXOTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-5-11(2)6-12(3)8-13(4,7-11)10(15)14-9-12/h1H,6-9H2,2-4H3,(H,14,15).
What are the key properties of 7-ethynyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonan-2-one?
7-ethynyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonan-2-one has a molecular weight of 205.30 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethynyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonan-2-one is sourced from PubChem (CID 134835284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).