1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxyethanone

C17H24N2O2 — CID 133123736

IUPAC1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1ccccc1)C2
InChIInChI=1S/C17H24N2O2/c1-21-13-17(20)19-11-15-7-8-16(12-19)18(10-15)9-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3/t15-,16-/m0/s1
InChIKeyYMEYCJBMNMWGJT-HOTGVXAUSA-N
MW288.39 g/mol
LogP1.76
Rot. Bonds4

About 1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxyethanone

1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxyethanone (PubChem CID 133123736) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxyethanone
PubChem CID133123736
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1ccccc1)C2
InChIInChI=1S/C17H24N2O2/c1-21-13-17(20)19-11-15-7-8-16(12-19)18(10-15)9-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3/t15-,16-/m0/s1
InChIKeyYMEYCJBMNMWGJT-HOTGVXAUSA-N
XLogP1.76
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxyethanone with MolForge

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Related Compounds

1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(2-hydroxyphenyl)ethanone
CID 72871732
1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-phenoxypropan-1-one
CID 70786179
(1R,5R)-6-benzyl-N-methyl-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 70783270
(1S,5S)-6-benzyl-N-ethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133122401
1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-morpholin-4-ylethanone
CID 72897982
5-[2-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 133111365
1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 133130299
3-[2-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 133111541
1-(6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl)-3-(5-methylpyrazol-1-yl)propan-1-one
CID 78084691
1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 133122695
1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 70764057
[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 133128302

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxyethanone?
The IUPAC name of 1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxyethanone (CID 133123736) is 1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxyethanone is COCC(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1ccccc1)C2.
What is the InChIKey of 1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxyethanone?
The InChIKey is YMEYCJBMNMWGJT-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-21-13-17(20)19-11-15-7-8-16(12-19)18(10-15)9-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3/t15-,16-/m0/s1.
What are the key properties of 1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxyethanone?
1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxyethanone has a molecular weight of 288.39 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxyethanone is sourced from PubChem (CID 133123736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).