[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone

C13H16N2O3S — CID 70708030

IUPAC[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone
SMILESO=C(c1scc2c1OCCO2)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C13H16N2O3S/c16-13(15-2-1-8-5-14-6-9(8)15)12-11-10(7-19-12)17-3-4-18-11/h7-9,14H,1-6H2/t8-,9+/m0/s1
InChIKeyOYKVIFBMCUJRFG-DTWKUNHWSA-N
MW280.35 g/mol
LogP0.95
Rot. Bonds1

About [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone

[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone (PubChem CID 70708030) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone
PubChem CID70708030
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone
SMILESO=C(c1scc2c1OCCO2)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C13H16N2O3S/c16-13(15-2-1-8-5-14-6-9(8)15)12-11-10(7-19-12)17-3-4-18-11/h7-9,14H,1-6H2/t8-,9+/m0/s1
InChIKeyOYKVIFBMCUJRFG-DTWKUNHWSA-N
XLogP0.95
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone?
The IUPAC name of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone (CID 70708030) is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone.
What is the SMILES notation for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone?
The canonical SMILES for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone is O=C(c1scc2c1OCCO2)N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone?
The InChIKey is OYKVIFBMCUJRFG-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H16N2O3S/c16-13(15-2-1-8-5-14-6-9(8)15)12-11-10(7-19-12)17-3-4-18-11/h7-9,14H,1-6H2/t8-,9+/m0/s1.
What are the key properties of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone?
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone has a molecular weight of 280.35 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone is sourced from PubChem (CID 70708030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).