1-[(3aR)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-one

C11H20N2O — CID 143653272

IUPAC1-[(3aR)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
SMILESCCC(=O)N1CC2CN(C)C[C@]2(C)C1
InChIInChI=1S/C11H20N2O/c1-4-10(14)13-6-9-5-12(3)7-11(9,2)8-13/h9H,4-8H2,1-3H3/t9?,11-/m1/s1
InChIKeyJEBQNEZHFGAJSA-HCCKASOXSA-N
MW196.29 g/mol
LogP0.81
Rot. Bonds1

About 1-[(3aR)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-one

1-[(3aR)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-one (PubChem CID 143653272) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-[(3aR)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3aR)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
PubChem CID143653272
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name1-[(3aR)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
SMILESCCC(=O)N1CC2CN(C)C[C@]2(C)C1
InChIInChI=1S/C11H20N2O/c1-4-10(14)13-6-9-5-12(3)7-11(9,2)8-13/h9H,4-8H2,1-3H3/t9?,11-/m1/s1
InChIKeyJEBQNEZHFGAJSA-HCCKASOXSA-N
XLogP0.81
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3aR,6aS)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-ethyl-1H-imidazol-2-yl)ethanone
CID 154770731
1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
CID 167481102
(3aR,6aS)-N-(1-ethyl-6-oxo-3-pyridinyl)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
CID 136585499
1-[3-(chloromethyl)-3,4-dimethylpyrrolidin-1-yl]propan-1-one
CID 164650053
1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one
CID 114781310
1-(3,3,4-trimethylpiperazin-1-yl)propan-1-one
CID 64592806
(1S,5R)-1,3-dimethyl-3-azabicyclo[3.1.0]hexane
CID 147184250
1,3-dimethyl-3-azabicyclo[3.1.0]hexane
CID 58944885
1-(3a-hydroxy-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
CID 170730118
1-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)propan-1-one
CID 134571880
(3aR,6aS)-5-tert-butyl-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
CID 131971707
(3aS,6aR)-5-tert-butyl-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
CID 152807256

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-one?
The IUPAC name of 1-[(3aR)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-one (CID 143653272) is 1-[(3aR)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-one.
What is the SMILES notation for 1-[(3aR)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-one?
The canonical SMILES for 1-[(3aR)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-one is CCC(=O)N1CC2CN(C)C[C@]2(C)C1.
What is the InChIKey of 1-[(3aR)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-one?
The InChIKey is JEBQNEZHFGAJSA-HCCKASOXSA-N. The full InChI is InChI=1S/C11H20N2O/c1-4-10(14)13-6-9-5-12(3)7-11(9,2)8-13/h9H,4-8H2,1-3H3/t9?,11-/m1/s1.
What are the key properties of 1-[(3aR)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-one?
1-[(3aR)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-one has a molecular weight of 196.29 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-one is sourced from PubChem (CID 143653272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).