2-methyl-1-(oxan-4-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole

C12H22N2O3S — CID 62050309

IUPAC2-methyl-1-(oxan-4-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
SMILESCC1CC2CNCC2N1S(=O)(=O)C1CCOCC1
InChIInChI=1S/C12H22N2O3S/c1-9-6-10-7-13-8-12(10)14(9)18(15,16)11-2-4-17-5-3-11/h9-13H,2-8H2,1H3
InChIKeyZWNRIYONEQOHPW-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.18
Rot. Bonds2

About 2-methyl-1-(oxan-4-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole

2-methyl-1-(oxan-4-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole (PubChem CID 62050309) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-methyl-1-(oxan-4-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole.

Molecular Properties

Compound Name2-methyl-1-(oxan-4-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
PubChem CID62050309
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-methyl-1-(oxan-4-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
SMILESCC1CC2CNCC2N1S(=O)(=O)C1CCOCC1
InChIInChI=1S/C12H22N2O3S/c1-9-6-10-7-13-8-12(10)14(9)18(15,16)11-2-4-17-5-3-11/h9-13H,2-8H2,1H3
InChIKeyZWNRIYONEQOHPW-UHFFFAOYSA-N
XLogP0.18
TPSA58.64 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 ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(oxan-4-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
The IUPAC name of 2-methyl-1-(oxan-4-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole (CID 62050309) is 2-methyl-1-(oxan-4-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole.
What is the SMILES notation for 2-methyl-1-(oxan-4-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
The canonical SMILES for 2-methyl-1-(oxan-4-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole is CC1CC2CNCC2N1S(=O)(=O)C1CCOCC1.
What is the InChIKey of 2-methyl-1-(oxan-4-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
The InChIKey is ZWNRIYONEQOHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-9-6-10-7-13-8-12(10)14(9)18(15,16)11-2-4-17-5-3-11/h9-13H,2-8H2,1H3.
What are the key properties of 2-methyl-1-(oxan-4-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
2-methyl-1-(oxan-4-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole has a molecular weight of 274.39 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(oxan-4-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole is sourced from PubChem (CID 62050309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).