1-[(2S,5S,6S)-3-acetyl-6-(hydroxymethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone

C11H17NO3 — CID 153141442

IUPAC1-[(2S,5S,6S)-3-acetyl-6-(hydroxymethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone
SMILESCC(=O)C1C2[C@H](CN1C(C)=O)[C@]2(C)CO
InChIInChI=1S/C11H17NO3/c1-6(14)10-9-8(11(9,3)5-13)4-12(10)7(2)15/h8-10,13H,4-5H2,1-3H3/t8-,9?,10?,11-/m0/s1
InChIKeyVYRWYNIMGHUJSX-PMUOWJKOSA-N
MW211.26 g/mol
LogP0.05
Rot. Bonds2

About 1-[(2S,5S,6S)-3-acetyl-6-(hydroxymethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone

1-[(2S,5S,6S)-3-acetyl-6-(hydroxymethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone (PubChem CID 153141442) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 1-[(2S,5S,6S)-3-acetyl-6-(hydroxymethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,5S,6S)-3-acetyl-6-(hydroxymethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone
PubChem CID153141442
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name1-[(2S,5S,6S)-3-acetyl-6-(hydroxymethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone
SMILESCC(=O)C1C2[C@H](CN1C(C)=O)[C@]2(C)CO
InChIInChI=1S/C11H17NO3/c1-6(14)10-9-8(11(9,3)5-13)4-12(10)7(2)15/h8-10,13H,4-5H2,1-3H3/t8-,9?,10?,11-/m0/s1
InChIKeyVYRWYNIMGHUJSX-PMUOWJKOSA-N
XLogP0.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2S,5S,6S)-3-acetyl-6-(hydroxymethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone with MolForge

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Related Compounds

CID 58019817
CID 58019817
CID 58019839
CID 58019839
(3S,14R,17S,18R)-14-(hydroxymethyl)-3,4,4,19,19-pentamethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione
CID 58311071
(3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione
CID 58311220
(3S,13R,16S,17R,19S)-13-(hydroxymethyl)-3,18,18-trimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311347
2-hydroxy-2-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]acetonitrile
CID 58311348
2-hydroxy-2-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetonitrile
CID 58311376
2-hydroxy-2-[(3S,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetonitrile
CID 58311384
2-hydroxy-2-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetonitrile
CID 58311437
[(1R,2S,5S)-2,3-diacetyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2,2-dimethylpropanoate
CID 117754822
1-[(1R,2S,5S)-3-acetyl-6-(hydroxymethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone
CID 117755011
[(2S,5S,6S)-2,3-diacetyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2,2-dimethylpropanoate
CID 163551550

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S,6S)-3-acetyl-6-(hydroxymethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone?
The IUPAC name of 1-[(2S,5S,6S)-3-acetyl-6-(hydroxymethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone (CID 153141442) is 1-[(2S,5S,6S)-3-acetyl-6-(hydroxymethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,5S,6S)-3-acetyl-6-(hydroxymethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone?
The canonical SMILES for 1-[(2S,5S,6S)-3-acetyl-6-(hydroxymethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone is CC(=O)C1C2[C@H](CN1C(C)=O)[C@]2(C)CO.
What is the InChIKey of 1-[(2S,5S,6S)-3-acetyl-6-(hydroxymethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone?
The InChIKey is VYRWYNIMGHUJSX-PMUOWJKOSA-N. The full InChI is InChI=1S/C11H17NO3/c1-6(14)10-9-8(11(9,3)5-13)4-12(10)7(2)15/h8-10,13H,4-5H2,1-3H3/t8-,9?,10?,11-/m0/s1.
What are the key properties of 1-[(2S,5S,6S)-3-acetyl-6-(hydroxymethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone?
1-[(2S,5S,6S)-3-acetyl-6-(hydroxymethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone has a molecular weight of 211.26 g/mol, XLogP of 0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S,6S)-3-acetyl-6-(hydroxymethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone is sourced from PubChem (CID 153141442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).