1-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]-3,3,3-trideuteriopropan-1-one

C11H17NO — CID 171380044

IUPAC1-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]-3,3,3-trideuteriopropan-1-one
SMILES[2H]C([2H])([2H])CC(=O)C1=CCC[C@@H]2CC[C@H]1N2
InChIInChI=1S/C11H17NO/c1-2-11(13)9-5-3-4-8-6-7-10(9)12-8/h5,8,10,12H,2-4,6-7H2,1H3/t8-,10-/m1/s1/i1D3
InChIKeyVVMQRZZXKNDPOT-UPVVNVLGSA-N
MW182.28 g/mol
LogP1.81
Rot. Bonds3

About 1-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]-3,3,3-trideuteriopropan-1-one

1-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]-3,3,3-trideuteriopropan-1-one (PubChem CID 171380044) has the molecular formula C11H17NO and a molecular weight of 182.28 g/mol. Its IUPAC name is 1-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]-3,3,3-trideuteriopropan-1-one.

Molecular Properties

Compound Name1-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]-3,3,3-trideuteriopropan-1-one
PubChem CID171380044
Molecular FormulaC11H17NO
Molecular Weight182.28 g/mol
Exact Mass182.15
IUPAC Name1-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]-3,3,3-trideuteriopropan-1-one
SMILES[2H]C([2H])([2H])CC(=O)C1=CCC[C@@H]2CC[C@H]1N2
InChIInChI=1S/C11H17NO/c1-2-11(13)9-5-3-4-8-6-7-10(9)12-8/h5,8,10,12H,2-4,6-7H2,1H3/t8-,10-/m1/s1/i1D3
InChIKeyVVMQRZZXKNDPOT-UPVVNVLGSA-N
XLogP1.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.28
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]-3,3,3-trideuteriopropan-1-one with MolForge

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Related Compounds

Anatoxin A
CID 3034748
1-(9-Azabicyclo(4.2.1)non-2-en-2-yl)ethanone
CID 431734
Ethanone, 1-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)-(9CI)
CID 585756
1-(8-Azabicyclo[3.2.1]oct-2-en-2-yl)ethanone
CID 578833
Homoanatoxin
CID 126727
(-)-Norferruginine
CID 10888091
1-[(1R,5S)-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethan-1-one
CID 11332920
1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone
CID 10012258
Anatoxin A hydrochloride
CID 135265
Ethanone, 1-(9-azabicyclo(4.2.1)non-2-en-2-yl)-, hydrochloride, (+-)-
CID 3053838
4-Oxohomoanatoxin-A
CID 71419096
N,N-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide
CID 44304689

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]-3,3,3-trideuteriopropan-1-one?
The IUPAC name of 1-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]-3,3,3-trideuteriopropan-1-one (CID 171380044) is 1-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]-3,3,3-trideuteriopropan-1-one.
What is the SMILES notation for 1-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]-3,3,3-trideuteriopropan-1-one?
The canonical SMILES for 1-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]-3,3,3-trideuteriopropan-1-one is [2H]C([2H])([2H])CC(=O)C1=CCC[C@@H]2CC[C@H]1N2.
What is the InChIKey of 1-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]-3,3,3-trideuteriopropan-1-one?
The InChIKey is VVMQRZZXKNDPOT-UPVVNVLGSA-N. The full InChI is InChI=1S/C11H17NO/c1-2-11(13)9-5-3-4-8-6-7-10(9)12-8/h5,8,10,12H,2-4,6-7H2,1H3/t8-,10-/m1/s1/i1D3.
What are the key properties of 1-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]-3,3,3-trideuteriopropan-1-one?
1-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]-3,3,3-trideuteriopropan-1-one has a molecular weight of 182.28 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]-3,3,3-trideuteriopropan-1-one is sourced from PubChem (CID 171380044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).