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

C14H28N2O2S — CID 118531517

IUPAC(3aR,6aS)-5-tert-butyl-2-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)(C)N1C[C@H]2CN(CCCS(C)(=O)=O)C[C@H]2C1
InChIInChI=1S/C14H28N2O2S/c1-14(2,3)16-10-12-8-15(9-13(12)11-16)6-5-7-19(4,17)18/h12-13H,5-11H2,1-4H3/t12-,13+
InChIKeyIWBJIZOZVKYZQO-BETUJISGSA-N
MW288.46 g/mol
LogP1.08
Rot. Bonds4

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

(3aR,6aS)-5-tert-butyl-2-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 118531517) has the molecular formula C14H28N2O2S and a molecular weight of 288.46 g/mol. Its IUPAC name is (3aR,6aS)-5-tert-butyl-2-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-tert-butyl-2-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID118531517
Molecular FormulaC14H28N2O2S
Molecular Weight288.46 g/mol
Exact Mass288.19
IUPAC Name(3aR,6aS)-5-tert-butyl-2-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)(C)N1C[C@H]2CN(CCCS(C)(=O)=O)C[C@H]2C1
InChIInChI=1S/C14H28N2O2S/c1-14(2,3)16-10-12-8-15(9-13(12)11-16)6-5-7-19(4,17)18/h12-13H,5-11H2,1-4H3/t12-,13+
InChIKeyIWBJIZOZVKYZQO-BETUJISGSA-N
XLogP1.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 51.08
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-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-tert-butyl-2-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 118531517) is (3aR,6aS)-5-tert-butyl-2-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-tert-butyl-2-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-tert-butyl-2-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC(C)(C)N1C[C@H]2CN(CCCS(C)(=O)=O)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-tert-butyl-2-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is IWBJIZOZVKYZQO-BETUJISGSA-N. The full InChI is InChI=1S/C14H28N2O2S/c1-14(2,3)16-10-12-8-15(9-13(12)11-16)6-5-7-19(4,17)18/h12-13H,5-11H2,1-4H3/t12-,13+.
What are the key properties of (3aR,6aS)-5-tert-butyl-2-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-tert-butyl-2-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 288.46 g/mol, XLogP of 1.08, 4 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-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 118531517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).