1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3,3-dimethylbutan-1-one

C12H22N2O — CID 66211596

IUPAC1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CC2CNCC2C1
InChIInChI=1S/C12H22N2O/c1-12(2,3)4-11(15)14-7-9-5-13-6-10(9)8-14/h9-10,13H,4-8H2,1-3H3
InChIKeyJMNXDLONCZMYQI-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.10
Rot. Bonds1

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

1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3,3-dimethylbutan-1-one (PubChem CID 66211596) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3,3-dimethylbutan-1-one
PubChem CID66211596
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CC2CNCC2C1
InChIInChI=1S/C12H22N2O/c1-12(2,3)4-11(15)14-7-9-5-13-6-10(9)8-14/h9-10,13H,4-8H2,1-3H3
InChIKeyJMNXDLONCZMYQI-UHFFFAOYSA-N
XLogP1.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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
1-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120657949
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
1-(3-methoxyazetidin-1-yl)-3,3-dimethylbutan-1-one
CID 118084446
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-ethoxyethanone
CID 66212770
tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride
CID 119032040
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(1-adamantyl)ethanone;hydrochloride
CID 120659927
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-propoxypropan-1-one
CID 66212186
1-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)propan-1-one
CID 130578177
1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one
CID 130577913
N-[1-(3,3-dimethylbutanoyl)azetidin-3-yl]-N-methylacetamide
CID 155765572

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)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3,3-dimethylbutan-1-one (CID 66211596) is 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CC2CNCC2C1.
What is the InChIKey of 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3,3-dimethylbutan-1-one?
The InChIKey is JMNXDLONCZMYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-12(2,3)4-11(15)14-7-9-5-13-6-10(9)8-14/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)-3,3-dimethylbutan-1-one?
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3,3-dimethylbutan-1-one has a molecular weight of 210.32 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 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)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 66211596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).