[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methylfuran-2-yl)methanone

C13H18N2O4S — CID 155870511

IUPAC[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2CC[C@H]3CN(S(C)(=O)=O)C[C@H]32)o1
InChIInChI=1S/C13H18N2O4S/c1-9-3-4-12(19-9)13(16)15-6-5-10-7-14(8-11(10)15)20(2,17)18/h3-4,10-11H,5-8H2,1-2H3/t10-,11+/m0/s1
InChIKeyRTDQAVYMOZDEIA-WDEREUQCSA-N
MW298.36 g/mol
LogP0.69
Rot. Bonds2

About [(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methylfuran-2-yl)methanone

[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 155870511) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is [(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methylfuran-2-yl)methanone
PubChem CID155870511
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2CC[C@H]3CN(S(C)(=O)=O)C[C@H]32)o1
InChIInChI=1S/C13H18N2O4S/c1-9-3-4-12(19-9)13(16)15-6-5-10-7-14(8-11(10)15)20(2,17)18/h3-4,10-11H,5-8H2,1-2H3/t10-,11+/m0/s1
InChIKeyRTDQAVYMOZDEIA-WDEREUQCSA-N
XLogP0.69
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methylfuran-2-yl)methanone?
The IUPAC name of [(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methylfuran-2-yl)methanone (CID 155870511) is [(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methylfuran-2-yl)methanone.
What is the SMILES notation for [(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methylfuran-2-yl)methanone?
The canonical SMILES for [(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methylfuran-2-yl)methanone is Cc1ccc(C(=O)N2CC[C@H]3CN(S(C)(=O)=O)C[C@H]32)o1.
What is the InChIKey of [(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methylfuran-2-yl)methanone?
The InChIKey is RTDQAVYMOZDEIA-WDEREUQCSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-9-3-4-12(19-9)13(16)15-6-5-10-7-14(8-11(10)15)20(2,17)18/h3-4,10-11H,5-8H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of [(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methylfuran-2-yl)methanone?
[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 298.36 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 155870511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).