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

C9H17FN2O2S — CID 120665252

IUPAC(3aR,6aS)-5-(3-fluoropropylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(CCCF)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C9H17FN2O2S/c10-2-1-3-15(13,14)12-6-8-4-11-5-9(8)7-12/h8-9,11H,1-7H2/t8-,9+
InChIKeyYJEXZYDHKGDXCA-DTORHVGOSA-N
MW236.31 g/mol
LogP-0.17
Rot. Bonds4

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

(3aR,6aS)-5-(3-fluoropropylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 120665252) has the molecular formula C9H17FN2O2S and a molecular weight of 236.31 g/mol. Its IUPAC name is (3aR,6aS)-5-(3-fluoropropylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-(3-fluoropropylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID120665252
Molecular FormulaC9H17FN2O2S
Molecular Weight236.31 g/mol
Exact Mass236.10
IUPAC Name(3aR,6aS)-5-(3-fluoropropylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(CCCF)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C9H17FN2O2S/c10-2-1-3-15(13,14)12-6-8-4-11-5-9(8)7-12/h8-9,11H,1-7H2/t8-,9+
InChIKeyYJEXZYDHKGDXCA-DTORHVGOSA-N
XLogP-0.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(3-fluoropropylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-(3-fluoropropylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 120665252) is (3aR,6aS)-5-(3-fluoropropylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-(3-fluoropropylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-(3-fluoropropylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is O=S(=O)(CCCF)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-(3-fluoropropylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is YJEXZYDHKGDXCA-DTORHVGOSA-N. The full InChI is InChI=1S/C9H17FN2O2S/c10-2-1-3-15(13,14)12-6-8-4-11-5-9(8)7-12/h8-9,11H,1-7H2/t8-,9+.
What are the key properties of (3aR,6aS)-5-(3-fluoropropylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-(3-fluoropropylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 236.31 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(3-fluoropropylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 120665252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).