(3aR,6aS)-5-tert-butyl-2-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C13H26N2O2S — CID 118531439

IUPAC(3aR,6aS)-5-tert-butyl-2-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)(C)N1C[C@H]2CN(CCS(C)(=O)=O)C[C@H]2C1
InChIInChI=1S/C13H26N2O2S/c1-13(2,3)15-9-11-7-14(8-12(11)10-15)5-6-18(4,16)17/h11-12H,5-10H2,1-4H3/t11-,12+
InChIKeyIOYFDTZCUSQGCD-TXEJJXNPSA-N
MW274.43 g/mol
LogP0.69
Rot. Bonds3

About (3aR,6aS)-5-tert-butyl-2-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

(3aR,6aS)-5-tert-butyl-2-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 118531439) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is (3aR,6aS)-5-tert-butyl-2-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-tert-butyl-2-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID118531439
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name(3aR,6aS)-5-tert-butyl-2-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)(C)N1C[C@H]2CN(CCS(C)(=O)=O)C[C@H]2C1
InChIInChI=1S/C13H26N2O2S/c1-13(2,3)15-9-11-7-14(8-12(11)10-15)5-6-18(4,16)17/h11-12H,5-10H2,1-4H3/t11-,12+
InChIKeyIOYFDTZCUSQGCD-TXEJJXNPSA-N
XLogP0.69
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-tert-butyl-2-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-tert-butyl-2-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 118531439) is (3aR,6aS)-5-tert-butyl-2-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-tert-butyl-2-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-tert-butyl-2-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC(C)(C)N1C[C@H]2CN(CCS(C)(=O)=O)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-tert-butyl-2-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is IOYFDTZCUSQGCD-TXEJJXNPSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-13(2,3)15-9-11-7-14(8-12(11)10-15)5-6-18(4,16)17/h11-12H,5-10H2,1-4H3/t11-,12+.
What are the key properties of (3aR,6aS)-5-tert-butyl-2-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-tert-butyl-2-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 274.43 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-tert-butyl-2-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 118531439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).