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

C7H12F2N2O2S — CID 43597631

IUPAC(3aS,6aS)-1-(difluoromethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESO=S(=O)(C(F)F)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C7H12F2N2O2S/c8-7(9)14(12,13)11-2-1-5-3-10-4-6(5)11/h5-7,10H,1-4H2/t5-,6+/m0/s1
InChIKeyPUYUQTDDOGXLHD-NTSWFWBYSA-N
MW226.25 g/mol
LogP-0.17
Rot. Bonds2

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

(3aS,6aS)-1-(difluoromethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 43597631) has the molecular formula C7H12F2N2O2S and a molecular weight of 226.25 g/mol. Its IUPAC name is (3aS,6aS)-1-(difluoromethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-1-(difluoromethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID43597631
Molecular FormulaC7H12F2N2O2S
Molecular Weight226.25 g/mol
Exact Mass226.06
IUPAC Name(3aS,6aS)-1-(difluoromethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESO=S(=O)(C(F)F)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C7H12F2N2O2S/c8-7(9)14(12,13)11-2-1-5-3-10-4-6(5)11/h5-7,10H,1-4H2/t5-,6+/m0/s1
InChIKeyPUYUQTDDOGXLHD-NTSWFWBYSA-N
XLogP-0.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-5-(trifluoromethylsulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 123206777
(3aS,6aS)-1-(trifluoromethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43597605
2-methyl-1-(trifluoromethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43598056
1-(difluoromethylsulfonyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43598081
(3aS,6aS)-5-(difluoromethylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 43602936
5-(difluoromethylsulfonyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66208036
4-ethyl-5-(trifluoromethylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66209884
4-methyl-5-(trifluoromethylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66209963
5-(difluoromethylsulfonyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210082
5-(difluoromethylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66213177
4,4-Dimethyl-5-(trifluoromethylsulfonyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66243559
5-(Difluoromethylsulfonyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66243986

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-(difluoromethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-1-(difluoromethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 43597631) is (3aS,6aS)-1-(difluoromethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-1-(difluoromethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-1-(difluoromethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is O=S(=O)(C(F)F)N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of (3aS,6aS)-1-(difluoromethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is PUYUQTDDOGXLHD-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H12F2N2O2S/c8-7(9)14(12,13)11-2-1-5-3-10-4-6(5)11/h5-7,10H,1-4H2/t5-,6+/m0/s1.
What are the key properties of (3aS,6aS)-1-(difluoromethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-1-(difluoromethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 226.25 g/mol, XLogP of -0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-(difluoromethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 43597631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).