[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(2,5-dimethylfuran-3-yl)methanone

C14H20N2O4S — CID 97459064

IUPAC[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@H]3[C@H]2CCN3S(C)(=O)=O)c(C)o1
InChIInChI=1S/C14H20N2O4S/c1-9-8-11(10(2)20-9)14(17)15-6-4-13-12(15)5-7-16(13)21(3,18)19/h8,12-13H,4-7H2,1-3H3/t12-,13+/m1/s1
InChIKeySSULZKOLNAJRNU-OLZOCXBDSA-N
MW312.39 g/mol
LogP1.14
Rot. Bonds2

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

[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(2,5-dimethylfuran-3-yl)methanone (PubChem CID 97459064) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is [(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(2,5-dimethylfuran-3-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(2,5-dimethylfuran-3-yl)methanone
PubChem CID97459064
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@H]3[C@H]2CCN3S(C)(=O)=O)c(C)o1
InChIInChI=1S/C14H20N2O4S/c1-9-8-11(10(2)20-9)14(17)15-6-4-13-12(15)5-7-16(13)21(3,18)19/h8,12-13H,4-7H2,1-3H3/t12-,13+/m1/s1
InChIKeySSULZKOLNAJRNU-OLZOCXBDSA-N
XLogP1.14
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(2,5-dimethylfuran-3-yl)methanone?
The IUPAC name of [(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(2,5-dimethylfuran-3-yl)methanone (CID 97459064) is [(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(2,5-dimethylfuran-3-yl)methanone.
What is the SMILES notation for [(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(2,5-dimethylfuran-3-yl)methanone?
The canonical SMILES for [(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(2,5-dimethylfuran-3-yl)methanone is Cc1cc(C(=O)N2CC[C@H]3[C@H]2CCN3S(C)(=O)=O)c(C)o1.
What is the InChIKey of [(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(2,5-dimethylfuran-3-yl)methanone?
The InChIKey is SSULZKOLNAJRNU-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-9-8-11(10(2)20-9)14(17)15-6-4-13-12(15)5-7-16(13)21(3,18)19/h8,12-13H,4-7H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of [(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(2,5-dimethylfuran-3-yl)methanone?
[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(2,5-dimethylfuran-3-yl)methanone has a molecular weight of 312.39 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(2,5-dimethylfuran-3-yl)methanone is sourced from PubChem (CID 97459064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).