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

C12H16N2O4S — CID 97402486

IUPAC[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(furan-2-yl)methanone
SMILESCS(=O)(=O)N1C[C@@H]2CCN(C(=O)c3ccco3)[C@@H]2C1
InChIInChI=1S/C12H16N2O4S/c1-19(16,17)13-7-9-4-5-14(10(9)8-13)12(15)11-3-2-6-18-11/h2-3,6,9-10H,4-5,7-8H2,1H3/t9-,10+/m0/s1
InChIKeyWCRJTTPRKGWWIH-VHSXEESVSA-N
MW284.34 g/mol
LogP0.39
Rot. Bonds2

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

[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(furan-2-yl)methanone (PubChem CID 97402486) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is [(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(furan-2-yl)methanone
PubChem CID97402486
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(furan-2-yl)methanone
SMILESCS(=O)(=O)N1C[C@@H]2CCN(C(=O)c3ccco3)[C@@H]2C1
InChIInChI=1S/C12H16N2O4S/c1-19(16,17)13-7-9-4-5-14(10(9)8-13)12(15)11-3-2-6-18-11/h2-3,6,9-10H,4-5,7-8H2,1H3/t9-,10+/m0/s1
InChIKeyWCRJTTPRKGWWIH-VHSXEESVSA-N
XLogP0.39
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methylfuran-2-yl)methanone
CID 155870511
[(3aR,6aR)-1-(furan-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-cyclopropylmethanone
CID 124787875
[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(6-ethyl-3-pyridinyl)methanone
CID 131686897
furan-2-yl-(2-methylaziridin-1-yl)methanone
CID 71425455
(3,5-dimethyl-1,2-oxazol-4-yl)-(5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 131680478
furan-2-yl-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 71805486
N-(1-methylsulfonylpyrrolidin-3-yl)furan-2-carboxamide
CID 110871255
1-[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]cyclopentane-1-carbonitrile
CID 131685963
[(2S)-2-(1-benzylpiperidin-4-yl)pyrrolidin-1-yl]-(furan-2-yl)methanone
CID 95591260
[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(furan-2-yl)methanone
CID 97459000
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(furan-2-yl)methanone
CID 102787065
furan-2-yl-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 81206244

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]-(furan-2-yl)methanone?
The IUPAC name of [(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(furan-2-yl)methanone (CID 97402486) is [(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(furan-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]-(furan-2-yl)methanone?
The canonical SMILES for [(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(furan-2-yl)methanone is CS(=O)(=O)N1C[C@@H]2CCN(C(=O)c3ccco3)[C@@H]2C1.
What is the InChIKey of [(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(furan-2-yl)methanone?
The InChIKey is WCRJTTPRKGWWIH-VHSXEESVSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-19(16,17)13-7-9-4-5-14(10(9)8-13)12(15)11-3-2-6-18-11/h2-3,6,9-10H,4-5,7-8H2,1H3/t9-,10+/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]-(furan-2-yl)methanone?
[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(furan-2-yl)methanone has a molecular weight of 284.34 g/mol, XLogP of 0.39, 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]-(furan-2-yl)methanone is sourced from PubChem (CID 97402486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).