(3aR,6aS)-2-methyl-5-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C11H22N2O2S — CID 118534931

IUPAC(3aR,6aS)-2-methyl-5-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1C[C@@H]2CN(CCCS(C)(=O)=O)C[C@@H]2C1
InChIInChI=1S/C11H22N2O2S/c1-12-6-10-8-13(9-11(10)7-12)4-3-5-16(2,14)15/h10-11H,3-9H2,1-2H3/t10-,11+
InChIKeySDXCOQBORCGRMX-PHIMTYICSA-N
MW246.38 g/mol
LogP-0.09
Rot. Bonds4

About (3aR,6aS)-2-methyl-5-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

(3aR,6aS)-2-methyl-5-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 118534931) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is (3aR,6aS)-2-methyl-5-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-2-methyl-5-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID118534931
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name(3aR,6aS)-2-methyl-5-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1C[C@@H]2CN(CCCS(C)(=O)=O)C[C@@H]2C1
InChIInChI=1S/C11H22N2O2S/c1-12-6-10-8-13(9-11(10)7-12)4-3-5-16(2,14)15/h10-11H,3-9H2,1-2H3/t10-,11+
InChIKeySDXCOQBORCGRMX-PHIMTYICSA-N
XLogP-0.09
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-methyl-5-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-2-methyl-5-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 118534931) is (3aR,6aS)-2-methyl-5-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-2-methyl-5-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-2-methyl-5-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CN1C[C@@H]2CN(CCCS(C)(=O)=O)C[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-2-methyl-5-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is SDXCOQBORCGRMX-PHIMTYICSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-12-6-10-8-13(9-11(10)7-12)4-3-5-16(2,14)15/h10-11H,3-9H2,1-2H3/t10-,11+.
What are the key properties of (3aR,6aS)-2-methyl-5-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aR,6aS)-2-methyl-5-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 246.38 g/mol, XLogP of -0.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-methyl-5-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 118534931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).