(3aS,6aR)-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C13H16F3N3O — CID 10356706

IUPAC(3aS,6aR)-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESFC(F)(F)COc1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C13H16F3N3O/c14-13(15,16)8-20-12-1-11(4-18-5-12)19-6-9-2-17-3-10(9)7-19/h1,4-5,9-10,17H,2-3,6-8H2/t9-,10+
InChIKeyDEARFOHLLIJAOI-AOOOYVTPSA-N
MW287.29 g/mol
LogP1.68
Rot. Bonds3

About (3aS,6aR)-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

(3aS,6aR)-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 10356706) has the molecular formula C13H16F3N3O and a molecular weight of 287.29 g/mol. Its IUPAC name is (3aS,6aR)-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID10356706
Molecular FormulaC13H16F3N3O
Molecular Weight287.29 g/mol
Exact Mass287.12
IUPAC Name(3aS,6aR)-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESFC(F)(F)COc1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C13H16F3N3O/c14-13(15,16)8-20-12-1-11(4-18-5-12)19-6-9-2-17-3-10(9)7-19/h1,4-5,9-10,17H,2-3,6-8H2/t9-,10+
InChIKeyDEARFOHLLIJAOI-AOOOYVTPSA-N
XLogP1.68
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 10356706) is (3aS,6aR)-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is FC(F)(F)COc1cncc(N2C[C@H]3CNC[C@H]3C2)c1.
What is the InChIKey of (3aS,6aR)-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is DEARFOHLLIJAOI-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H16F3N3O/c14-13(15,16)8-20-12-1-11(4-18-5-12)19-6-9-2-17-3-10(9)7-19/h1,4-5,9-10,17H,2-3,6-8H2/t9-,10+.
What are the key properties of (3aS,6aR)-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aS,6aR)-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 287.29 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 10356706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).