1-[(1S,5S)-3-azabicyclo[3.3.1]nona-2,7-dien-2-yl]-2,2-dimethylpropan-1-one

C13H19NO — CID 10536238

IUPAC1-[(1S,5S)-3-azabicyclo[3.3.1]nona-2,7-dien-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1=NC[C@H]2CC=C[C@@H]1C2
InChIInChI=1S/C13H19NO/c1-13(2,3)12(15)11-10-6-4-5-9(7-10)8-14-11/h4,6,9-10H,5,7-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyDKGJAUOBDCNVBX-VHSXEESVSA-N
MW205.30 g/mol
LogP2.64
Rot. Bonds1

About 1-[(1S,5S)-3-azabicyclo[3.3.1]nona-2,7-dien-2-yl]-2,2-dimethylpropan-1-one

1-[(1S,5S)-3-azabicyclo[3.3.1]nona-2,7-dien-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 10536238) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-[(1S,5S)-3-azabicyclo[3.3.1]nona-2,7-dien-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(1S,5S)-3-azabicyclo[3.3.1]nona-2,7-dien-2-yl]-2,2-dimethylpropan-1-one
PubChem CID10536238
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name1-[(1S,5S)-3-azabicyclo[3.3.1]nona-2,7-dien-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1=NC[C@H]2CC=C[C@@H]1C2
InChIInChI=1S/C13H19NO/c1-13(2,3)12(15)11-10-6-4-5-9(7-10)8-14-11/h4,6,9-10H,5,7-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyDKGJAUOBDCNVBX-VHSXEESVSA-N
XLogP2.64
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-3-azabicyclo[3.3.1]nona-2,7-dien-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(1S,5S)-3-azabicyclo[3.3.1]nona-2,7-dien-2-yl]-2,2-dimethylpropan-1-one (CID 10536238) is 1-[(1S,5S)-3-azabicyclo[3.3.1]nona-2,7-dien-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(1S,5S)-3-azabicyclo[3.3.1]nona-2,7-dien-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(1S,5S)-3-azabicyclo[3.3.1]nona-2,7-dien-2-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)C1=NC[C@H]2CC=C[C@@H]1C2.
What is the InChIKey of 1-[(1S,5S)-3-azabicyclo[3.3.1]nona-2,7-dien-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is DKGJAUOBDCNVBX-VHSXEESVSA-N. The full InChI is InChI=1S/C13H19NO/c1-13(2,3)12(15)11-10-6-4-5-9(7-10)8-14-11/h4,6,9-10H,5,7-8H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of 1-[(1S,5S)-3-azabicyclo[3.3.1]nona-2,7-dien-2-yl]-2,2-dimethylpropan-1-one?
1-[(1S,5S)-3-azabicyclo[3.3.1]nona-2,7-dien-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 205.30 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S)-3-azabicyclo[3.3.1]nona-2,7-dien-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 10536238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).