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

C14H21NO — CID 134835255

IUPAC1,5,7-trimethyl-7-prop-1-ynyl-3-azabicyclo[3.3.1]nonan-2-one
SMILESCC#CC1(C)CC2(C)CNC(=O)C(C)(C1)C2
InChIInChI=1S/C14H21NO/c1-5-6-12(2)7-13(3)9-14(4,8-12)11(16)15-10-13/h7-10H2,1-4H3,(H,15,16)
InChIKeyCFSDRSQFYLQKDZ-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.34
Rot. Bonds

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

1,5,7-trimethyl-7-prop-1-ynyl-3-azabicyclo[3.3.1]nonan-2-one (PubChem CID 134835255) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 1,5,7-trimethyl-7-prop-1-ynyl-3-azabicyclo[3.3.1]nonan-2-one.

Molecular Properties

Compound Name1,5,7-trimethyl-7-prop-1-ynyl-3-azabicyclo[3.3.1]nonan-2-one
PubChem CID134835255
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name1,5,7-trimethyl-7-prop-1-ynyl-3-azabicyclo[3.3.1]nonan-2-one
SMILESCC#CC1(C)CC2(C)CNC(=O)C(C)(C1)C2
InChIInChI=1S/C14H21NO/c1-5-6-12(2)7-13(3)9-14(4,8-12)11(16)15-10-13/h7-10H2,1-4H3,(H,15,16)
InChIKeyCFSDRSQFYLQKDZ-UHFFFAOYSA-N
XLogP2.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.34
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 1,5,7-trimethyl-7-prop-1-ynyl-3-azabicyclo[3.3.1]nonan-2-one?
The IUPAC name of 1,5,7-trimethyl-7-prop-1-ynyl-3-azabicyclo[3.3.1]nonan-2-one (CID 134835255) is 1,5,7-trimethyl-7-prop-1-ynyl-3-azabicyclo[3.3.1]nonan-2-one.
What is the SMILES notation for 1,5,7-trimethyl-7-prop-1-ynyl-3-azabicyclo[3.3.1]nonan-2-one?
The canonical SMILES for 1,5,7-trimethyl-7-prop-1-ynyl-3-azabicyclo[3.3.1]nonan-2-one is CC#CC1(C)CC2(C)CNC(=O)C(C)(C1)C2.
What is the InChIKey of 1,5,7-trimethyl-7-prop-1-ynyl-3-azabicyclo[3.3.1]nonan-2-one?
The InChIKey is CFSDRSQFYLQKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-5-6-12(2)7-13(3)9-14(4,8-12)11(16)15-10-13/h7-10H2,1-4H3,(H,15,16).
What are the key properties of 1,5,7-trimethyl-7-prop-1-ynyl-3-azabicyclo[3.3.1]nonan-2-one?
1,5,7-trimethyl-7-prop-1-ynyl-3-azabicyclo[3.3.1]nonan-2-one has a molecular weight of 219.33 g/mol, XLogP of 2.34, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,7-trimethyl-7-prop-1-ynyl-3-azabicyclo[3.3.1]nonan-2-one is sourced from PubChem (CID 134835255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).