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

C10H20N2O2S — CID 124510838

IUPAC(3aR,6aR)-5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCCCS(=O)(=O)N1C[C@H]2CNC[C@@H]2C1
InChIInChI=1S/C10H20N2O2S/c1-2-3-4-15(13,14)12-7-9-5-11-6-10(9)8-12/h9-11H,2-8H2,1H3/t9-,10-/m1/s1
InChIKeyBAHZRPBXBXMSIW-NXEZZACHSA-N
MW232.35 g/mol
LogP0.27
Rot. Bonds4

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

(3aR,6aR)-5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 124510838) has the molecular formula C10H20N2O2S and a molecular weight of 232.35 g/mol. Its IUPAC name is (3aR,6aR)-5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID124510838
Molecular FormulaC10H20N2O2S
Molecular Weight232.35 g/mol
Exact Mass232.12
IUPAC Name(3aR,6aR)-5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCCCS(=O)(=O)N1C[C@H]2CNC[C@@H]2C1
InChIInChI=1S/C10H20N2O2S/c1-2-3-4-15(13,14)12-7-9-5-11-6-10(9)8-12/h9-11H,2-8H2,1H3/t9-,10-/m1/s1
InChIKeyBAHZRPBXBXMSIW-NXEZZACHSA-N
XLogP0.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aR)-5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 124510838) is (3aR,6aR)-5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aR)-5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aR)-5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCCCS(=O)(=O)N1C[C@H]2CNC[C@@H]2C1.
What is the InChIKey of (3aR,6aR)-5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is BAHZRPBXBXMSIW-NXEZZACHSA-N. The full InChI is InChI=1S/C10H20N2O2S/c1-2-3-4-15(13,14)12-7-9-5-11-6-10(9)8-12/h9-11H,2-8H2,1H3/t9-,10-/m1/s1.
What are the key properties of (3aR,6aR)-5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aR,6aR)-5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 232.35 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 124510838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).