1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone

C12H22N2O2 — CID 112603485

IUPAC1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
SMILESCC(C)(C)OCC(=O)N1CC2CNCC2C1
InChIInChI=1S/C12H22N2O2/c1-12(2,3)16-8-11(15)14-6-9-4-13-5-10(9)7-14/h9-10,13H,4-8H2,1-3H3
InChIKeyBHUKRZHRDXVEBU-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.48
Rot. Bonds2

About 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone

1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone (PubChem CID 112603485) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone.

Molecular Properties

Compound Name1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
PubChem CID112603485
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
SMILESCC(C)(C)OCC(=O)N1CC2CNCC2C1
InChIInChI=1S/C12H22N2O2/c1-12(2,3)16-8-11(15)14-6-9-4-13-5-10(9)7-14/h9-10,13H,4-8H2,1-3H3
InChIKeyBHUKRZHRDXVEBU-UHFFFAOYSA-N
XLogP0.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-ethoxyethanone
CID 66212770
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3,3-dimethylbutan-1-one
CID 66211596
tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904
4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-3-carboxylic acid
CID 112602165
1-(2-methylaziridin-1-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 167346885
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one
CID 130815525
2-(azetidin-3-yloxy)-1-(3,4-dimethylpyrrolidin-1-yl)ethanone
CID 119791808
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl] tert-butyl carbonate
CID 69479750
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-propoxypropan-1-one
CID 66212186
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-ethylphenoxy)ethanone;hydrochloride
CID 120659949
methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 134346989
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3,5-dichlorophenoxy)ethanone
CID 120659713

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone?
The IUPAC name of 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone (CID 112603485) is 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone.
What is the SMILES notation for 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone?
The canonical SMILES for 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone is CC(C)(C)OCC(=O)N1CC2CNCC2C1.
What is the InChIKey of 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone?
The InChIKey is BHUKRZHRDXVEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-12(2,3)16-8-11(15)14-6-9-4-13-5-10(9)7-14/h9-10,13H,4-8H2,1-3H3.
What are the key properties of 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone?
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone has a molecular weight of 226.32 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone is sourced from PubChem (CID 112603485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).