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

C12H22N2O3S — CID 66211877

IUPAC2-methyl-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-methylsulfonylpropan-1-one
SMILESCC1C2CNCC2CN1C(=O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C12H22N2O3S/c1-8-10-6-13-5-9(10)7-14(8)11(15)12(2,3)18(4,16)17/h8-10,13H,5-7H2,1-4H3
InChIKeyCKZVTQUHPUKELY-UHFFFAOYSA-N
MW274.39 g/mol
LogP-0.12
Rot. Bonds2

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

2-methyl-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-methylsulfonylpropan-1-one (PubChem CID 66211877) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-methyl-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name2-methyl-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-methylsulfonylpropan-1-one
PubChem CID66211877
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-methyl-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-methylsulfonylpropan-1-one
SMILESCC1C2CNCC2CN1C(=O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C12H22N2O3S/c1-8-10-6-13-5-9(10)7-14(8)11(15)12(2,3)18(4,16)17/h8-10,13H,5-7H2,1-4H3
InChIKeyCKZVTQUHPUKELY-UHFFFAOYSA-N
XLogP-0.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-methylsulfonylpropan-1-one with MolForge

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Related Compounds

tert-butyl 4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 83850088
3,3,3-trifluoro-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propan-1-one
CID 66213431
1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)hexa-2,4-dien-1-one
CID 77114896
propan-2-yl 4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 66207835
2-ethyl-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-1-one
CID 66213054
2-cyclopropyl-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
CID 66208410
3-methoxy-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propan-1-one
CID 66211098
3-methyl-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pentan-1-one
CID 114875661
(4-butylcyclohexyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66210339
(2,6-dichlorophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66213440
cyclohex-3-en-1-yl-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66208406
1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2,2-dimethylbutan-1-one
CID 66209863

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-methylsulfonylpropan-1-one?
The IUPAC name of 2-methyl-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-methylsulfonylpropan-1-one (CID 66211877) is 2-methyl-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 2-methyl-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-methylsulfonylpropan-1-one?
The canonical SMILES for 2-methyl-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-methylsulfonylpropan-1-one is CC1C2CNCC2CN1C(=O)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 2-methyl-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-methylsulfonylpropan-1-one?
The InChIKey is CKZVTQUHPUKELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-8-10-6-13-5-9(10)7-14(8)11(15)12(2,3)18(4,16)17/h8-10,13H,5-7H2,1-4H3.
What are the key properties of 2-methyl-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-methylsulfonylpropan-1-one?
2-methyl-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-methylsulfonylpropan-1-one has a molecular weight of 274.39 g/mol, XLogP of -0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 66211877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).