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

C12H20N2O2 — CID 97031341

IUPAC[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C12H20N2O2/c15-12(9-1-3-16-4-2-9)14-7-10-5-13-6-11(10)8-14/h9-11,13H,1-8H2/t10-,11+
InChIKeyQULHUZGLZMOJDI-PHIMTYICSA-N
MW224.30 g/mol
LogP0.09
Rot. Bonds1

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

[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone (PubChem CID 97031341) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone
PubChem CID97031341
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C12H20N2O2/c15-12(9-1-3-16-4-2-9)14-7-10-5-13-6-11(10)8-14/h9-11,13H,1-8H2/t10-,11+
InChIKeyQULHUZGLZMOJDI-PHIMTYICSA-N
XLogP0.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone (CID 97031341) is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone?
The InChIKey is QULHUZGLZMOJDI-PHIMTYICSA-N. The full InChI is InChI=1S/C12H20N2O2/c15-12(9-1-3-16-4-2-9)14-7-10-5-13-6-11(10)8-14/h9-11,13H,1-8H2/t10-,11+.
What are the key properties of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone?
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone has a molecular weight of 224.30 g/mol, XLogP of 0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 97031341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).