5-(3-methylbutan-2-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C11H22N2O2S — CID 146613175

IUPAC5-(3-methylbutan-2-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC(C)C(C)S(=O)(=O)N1CC2CNCC2C1
InChIInChI=1S/C11H22N2O2S/c1-8(2)9(3)16(14,15)13-6-10-4-12-5-11(10)7-13/h8-12H,4-7H2,1-3H3
InChIKeyUTARKNHNNBAGAV-UHFFFAOYSA-N
MW246.38 g/mol
LogP0.51
Rot. Bonds3

About 5-(3-methylbutan-2-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-(3-methylbutan-2-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 146613175) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 5-(3-methylbutan-2-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(3-methylbutan-2-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID146613175
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name5-(3-methylbutan-2-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC(C)C(C)S(=O)(=O)N1CC2CNCC2C1
InChIInChI=1S/C11H22N2O2S/c1-8(2)9(3)16(14,15)13-6-10-4-12-5-11(10)7-13/h8-12H,4-7H2,1-3H3
InChIKeyUTARKNHNNBAGAV-UHFFFAOYSA-N
XLogP0.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutan-2-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(3-methylbutan-2-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 146613175) is 5-(3-methylbutan-2-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(3-methylbutan-2-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(3-methylbutan-2-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CC(C)C(C)S(=O)(=O)N1CC2CNCC2C1.
What is the InChIKey of 5-(3-methylbutan-2-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is UTARKNHNNBAGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-8(2)9(3)16(14,15)13-6-10-4-12-5-11(10)7-13/h8-12H,4-7H2,1-3H3.
What are the key properties of 5-(3-methylbutan-2-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(3-methylbutan-2-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 246.38 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutan-2-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 146613175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).