5-(difluoromethylsulfonyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C9H16F2N2O2S — CID 66210082

IUPAC5-(difluoromethylsulfonyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1S(=O)(=O)C(F)F
InChIInChI=1S/C9H16F2N2O2S/c1-2-8-7-4-12-3-6(7)5-13(8)16(14,15)9(10)11/h6-9,12H,2-5H2,1H3
InChIKeyMZNQNTRIGXMVOP-UHFFFAOYSA-N
MW254.30 g/mol
LogP0.47
Rot. Bonds3

About 5-(difluoromethylsulfonyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-(difluoromethylsulfonyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66210082) has the molecular formula C9H16F2N2O2S and a molecular weight of 254.30 g/mol. Its IUPAC name is 5-(difluoromethylsulfonyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(difluoromethylsulfonyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66210082
Molecular FormulaC9H16F2N2O2S
Molecular Weight254.30 g/mol
Exact Mass254.09
IUPAC Name5-(difluoromethylsulfonyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1S(=O)(=O)C(F)F
InChIInChI=1S/C9H16F2N2O2S/c1-2-8-7-4-12-3-6(7)5-13(8)16(14,15)9(10)11/h6-9,12H,2-5H2,1H3
InChIKeyMZNQNTRIGXMVOP-UHFFFAOYSA-N
XLogP0.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethylsulfonyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(difluoromethylsulfonyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66210082) is 5-(difluoromethylsulfonyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(difluoromethylsulfonyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(difluoromethylsulfonyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCC1C2CNCC2CN1S(=O)(=O)C(F)F.
What is the InChIKey of 5-(difluoromethylsulfonyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is MZNQNTRIGXMVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O2S/c1-2-8-7-4-12-3-6(7)5-13(8)16(14,15)9(10)11/h6-9,12H,2-5H2,1H3.
What are the key properties of 5-(difluoromethylsulfonyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(difluoromethylsulfonyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 254.30 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethylsulfonyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66210082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).