1-[(1R,2S,5R)-3-acetyl-7,7-dimethyl-3-azabicyclo[3.2.0]heptan-2-yl]ethanone

C12H19NO2 — CID 70333107

IUPAC1-[(1R,2S,5R)-3-acetyl-7,7-dimethyl-3-azabicyclo[3.2.0]heptan-2-yl]ethanone
SMILESCC(=O)[C@@H]1[C@@H]2[C@H](CN1C(C)=O)CC2(C)C
InChIInChI=1S/C12H19NO2/c1-7(14)11-10-9(5-12(10,3)4)6-13(11)8(2)15/h9-11H,5-6H2,1-4H3/t9-,10-,11+/m0/s1
InChIKeyPBZHTQZXXTXWTK-GARJFASQSA-N
MW209.29 g/mol
LogP1.47
Rot. Bonds1

About 1-[(1R,2S,5R)-3-acetyl-7,7-dimethyl-3-azabicyclo[3.2.0]heptan-2-yl]ethanone

1-[(1R,2S,5R)-3-acetyl-7,7-dimethyl-3-azabicyclo[3.2.0]heptan-2-yl]ethanone (PubChem CID 70333107) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 1-[(1R,2S,5R)-3-acetyl-7,7-dimethyl-3-azabicyclo[3.2.0]heptan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S,5R)-3-acetyl-7,7-dimethyl-3-azabicyclo[3.2.0]heptan-2-yl]ethanone
PubChem CID70333107
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name1-[(1R,2S,5R)-3-acetyl-7,7-dimethyl-3-azabicyclo[3.2.0]heptan-2-yl]ethanone
SMILESCC(=O)[C@@H]1[C@@H]2[C@H](CN1C(C)=O)CC2(C)C
InChIInChI=1S/C12H19NO2/c1-7(14)11-10-9(5-12(10,3)4)6-13(11)8(2)15/h9-11H,5-6H2,1-4H3/t9-,10-,11+/m0/s1
InChIKeyPBZHTQZXXTXWTK-GARJFASQSA-N
XLogP1.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,2S,5R)-3-acetyl-7,7-dimethyl-3-azabicyclo[3.2.0]heptan-2-yl]ethanone with MolForge

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Related Compounds

1-(2-methyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone
CID 77427420
(3S,3aS,6aR)-2-acetyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 141323765
1-[(2S,3R)-1-acetyl-3-cyclopentylpyrrolidin-2-yl]ethanone
CID 143064094
N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-(3,3-dimethylbutanoyl)-7,7-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide
CID 123674697
1-[(1S,5R)-2-acetyl-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one;ethane
CID 143104827
1-[(3S)-1-iodo-4,4-dimethylpyrrolidin-3-yl]ethanone
CID 172617514
1-(1-acetyl-4,4-difluoropyrrolidin-2-yl)ethanone
CID 21015975
1-(6-methyl-6-azabicyclo[3.2.2]nonan-7-yl)ethanone
CID 70331158
1-(1-acetyl-4-hydroxypyrrolidin-2-yl)ethanone
CID 20687038
1-[(2R,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]ethanone
CID 58595355
1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]ethanone
CID 174295698
1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 147076228

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,5R)-3-acetyl-7,7-dimethyl-3-azabicyclo[3.2.0]heptan-2-yl]ethanone?
The IUPAC name of 1-[(1R,2S,5R)-3-acetyl-7,7-dimethyl-3-azabicyclo[3.2.0]heptan-2-yl]ethanone (CID 70333107) is 1-[(1R,2S,5R)-3-acetyl-7,7-dimethyl-3-azabicyclo[3.2.0]heptan-2-yl]ethanone.
What is the SMILES notation for 1-[(1R,2S,5R)-3-acetyl-7,7-dimethyl-3-azabicyclo[3.2.0]heptan-2-yl]ethanone?
The canonical SMILES for 1-[(1R,2S,5R)-3-acetyl-7,7-dimethyl-3-azabicyclo[3.2.0]heptan-2-yl]ethanone is CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(C)=O)CC2(C)C.
What is the InChIKey of 1-[(1R,2S,5R)-3-acetyl-7,7-dimethyl-3-azabicyclo[3.2.0]heptan-2-yl]ethanone?
The InChIKey is PBZHTQZXXTXWTK-GARJFASQSA-N. The full InChI is InChI=1S/C12H19NO2/c1-7(14)11-10-9(5-12(10,3)4)6-13(11)8(2)15/h9-11H,5-6H2,1-4H3/t9-,10-,11+/m0/s1.
What are the key properties of 1-[(1R,2S,5R)-3-acetyl-7,7-dimethyl-3-azabicyclo[3.2.0]heptan-2-yl]ethanone?
1-[(1R,2S,5R)-3-acetyl-7,7-dimethyl-3-azabicyclo[3.2.0]heptan-2-yl]ethanone has a molecular weight of 209.29 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,5R)-3-acetyl-7,7-dimethyl-3-azabicyclo[3.2.0]heptan-2-yl]ethanone is sourced from PubChem (CID 70333107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).