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

C13H18N4O4S — CID 131686387

IUPAC[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methoxypyrimidin-2-yl)methanone
SMILESCOc1cnc(C(=O)N2CC[C@H]3CN(S(C)(=O)=O)C[C@H]32)nc1
InChIInChI=1S/C13H18N4O4S/c1-21-10-5-14-12(15-6-10)13(18)17-4-3-9-7-16(8-11(9)17)22(2,19)20/h5-6,9,11H,3-4,7-8H2,1-2H3/t9-,11+/m0/s1
InChIKeyFRVFBDLHAYKNQL-GXSJLCMTSA-N
MW326.38 g/mol
LogP-0.41
Rot. Bonds3

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

[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methoxypyrimidin-2-yl)methanone (PubChem CID 131686387) has the molecular formula C13H18N4O4S and a molecular weight of 326.38 g/mol. Its IUPAC name is [(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methoxypyrimidin-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-methoxypyrimidin-2-yl)methanone
PubChem CID131686387
Molecular FormulaC13H18N4O4S
Molecular Weight326.38 g/mol
Exact Mass326.10
IUPAC Name[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methoxypyrimidin-2-yl)methanone
SMILESCOc1cnc(C(=O)N2CC[C@H]3CN(S(C)(=O)=O)C[C@H]32)nc1
InChIInChI=1S/C13H18N4O4S/c1-21-10-5-14-12(15-6-10)13(18)17-4-3-9-7-16(8-11(9)17)22(2,19)20/h5-6,9,11H,3-4,7-8H2,1-2H3/t9-,11+/m0/s1
InChIKeyFRVFBDLHAYKNQL-GXSJLCMTSA-N
XLogP-0.41
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-methoxypyrimidin-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-methoxypyrimidin-2-yl)methanone (CID 131686387) is [(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methoxypyrimidin-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-methoxypyrimidin-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-methoxypyrimidin-2-yl)methanone is COc1cnc(C(=O)N2CC[C@H]3CN(S(C)(=O)=O)C[C@H]32)nc1.
What is the InChIKey of [(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methoxypyrimidin-2-yl)methanone?
The InChIKey is FRVFBDLHAYKNQL-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H18N4O4S/c1-21-10-5-14-12(15-6-10)13(18)17-4-3-9-7-16(8-11(9)17)22(2,19)20/h5-6,9,11H,3-4,7-8H2,1-2H3/t9-,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-methoxypyrimidin-2-yl)methanone?
[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methoxypyrimidin-2-yl)methanone has a molecular weight of 326.38 g/mol, XLogP of -0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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-methoxypyrimidin-2-yl)methanone is sourced from PubChem (CID 131686387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).