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

C11H18N2O3S — CID 43594785

IUPAC[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]-(1,1-dioxothiolan-3-yl)methanone
SMILESO=C(C1CCS(=O)(=O)C1)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C11H18N2O3S/c14-11(9-2-4-17(15,16)7-9)13-3-1-8-5-12-6-10(8)13/h8-10,12H,1-7H2/t8-,9?,10+/m0/s1
InChIKeyCPSKXIJFQIQHMJ-DJBFQZMMSA-N
MW258.34 g/mol
LogP-0.76
Rot. Bonds1

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

[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]-(1,1-dioxothiolan-3-yl)methanone (PubChem CID 43594785) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]-(1,1-dioxothiolan-3-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]-(1,1-dioxothiolan-3-yl)methanone
PubChem CID43594785
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]-(1,1-dioxothiolan-3-yl)methanone
SMILESO=C(C1CCS(=O)(=O)C1)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C11H18N2O3S/c14-11(9-2-4-17(15,16)7-9)13-3-1-8-5-12-6-10(8)13/h8-10,12H,1-7H2/t8-,9?,10+/m0/s1
InChIKeyCPSKXIJFQIQHMJ-DJBFQZMMSA-N
XLogP-0.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]-(1,1-dioxothiolan-3-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[3,4-b]pyrrol-1-yl]-(1,1-dioxothiolan-3-yl)methanone?
The IUPAC name of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]-(1,1-dioxothiolan-3-yl)methanone (CID 43594785) is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]-(1,1-dioxothiolan-3-yl)methanone.
What is the SMILES notation for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]-(1,1-dioxothiolan-3-yl)methanone?
The canonical SMILES for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]-(1,1-dioxothiolan-3-yl)methanone is O=C(C1CCS(=O)(=O)C1)N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]-(1,1-dioxothiolan-3-yl)methanone?
The InChIKey is CPSKXIJFQIQHMJ-DJBFQZMMSA-N. The full InChI is InChI=1S/C11H18N2O3S/c14-11(9-2-4-17(15,16)7-9)13-3-1-8-5-12-6-10(8)13/h8-10,12H,1-7H2/t8-,9?,10+/m0/s1.
What are the key properties of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]-(1,1-dioxothiolan-3-yl)methanone?
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]-(1,1-dioxothiolan-3-yl)methanone has a molecular weight of 258.34 g/mol, XLogP of -0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]-(1,1-dioxothiolan-3-yl)methanone is sourced from PubChem (CID 43594785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).