(3aS,6aS)-1-(4,4,4-trifluorobutylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole

C10H17F3N2O2S — CID 83058924

IUPAC(3aS,6aS)-1-(4,4,4-trifluorobutylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
SMILESO=S(=O)(CCCC(F)(F)F)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C10H17F3N2O2S/c11-10(12,13)3-1-5-18(16,17)15-4-2-8-6-14-7-9(8)15/h8-9,14H,1-7H2/t8-,9+/m0/s1
InChIKeyYQVNBDLMUFCLMC-DTWKUNHWSA-N
MW286.32 g/mol
LogP0.95
Rot. Bonds4

About (3aS,6aS)-1-(4,4,4-trifluorobutylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole

(3aS,6aS)-1-(4,4,4-trifluorobutylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole (PubChem CID 83058924) has the molecular formula C10H17F3N2O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is (3aS,6aS)-1-(4,4,4-trifluorobutylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-1-(4,4,4-trifluorobutylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
PubChem CID83058924
Molecular FormulaC10H17F3N2O2S
Molecular Weight286.32 g/mol
Exact Mass286.10
IUPAC Name(3aS,6aS)-1-(4,4,4-trifluorobutylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
SMILESO=S(=O)(CCCC(F)(F)F)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C10H17F3N2O2S/c11-10(12,13)3-1-5-18(16,17)15-4-2-8-6-14-7-9(8)15/h8-9,14H,1-7H2/t8-,9+/m0/s1
InChIKeyYQVNBDLMUFCLMC-DTWKUNHWSA-N
XLogP0.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aS)-1-(4,4,4-trifluorobutylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-(4,4,4-trifluorobutylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
The IUPAC name of (3aS,6aS)-1-(4,4,4-trifluorobutylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole (CID 83058924) is (3aS,6aS)-1-(4,4,4-trifluorobutylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole.
What is the SMILES notation for (3aS,6aS)-1-(4,4,4-trifluorobutylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
The canonical SMILES for (3aS,6aS)-1-(4,4,4-trifluorobutylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole is O=S(=O)(CCCC(F)(F)F)N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of (3aS,6aS)-1-(4,4,4-trifluorobutylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
The InChIKey is YQVNBDLMUFCLMC-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H17F3N2O2S/c11-10(12,13)3-1-5-18(16,17)15-4-2-8-6-14-7-9(8)15/h8-9,14H,1-7H2/t8-,9+/m0/s1.
What are the key properties of (3aS,6aS)-1-(4,4,4-trifluorobutylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
(3aS,6aS)-1-(4,4,4-trifluorobutylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole has a molecular weight of 286.32 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-(4,4,4-trifluorobutylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole is sourced from PubChem (CID 83058924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).