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

C12H20N2O2 — CID 62760319

IUPAC[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(oxan-3-yl)methanone
SMILESO=C(C1CCCOC1)N1C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C12H20N2O2/c15-12(10-2-1-5-16-8-10)14-6-9-3-4-13-11(9)7-14/h9-11,13H,1-8H2/t9-,10?,11+/m0/s1
InChIKeyMYOINTYYIFUYHK-KHUXNXPUSA-N
MW224.30 g/mol
LogP0.23
Rot. Bonds1

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

[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(oxan-3-yl)methanone (PubChem CID 62760319) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(oxan-3-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(oxan-3-yl)methanone
PubChem CID62760319
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(oxan-3-yl)methanone
SMILESO=C(C1CCCOC1)N1C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C12H20N2O2/c15-12(10-2-1-5-16-8-10)14-6-9-3-4-13-11(9)7-14/h9-11,13H,1-8H2/t9-,10?,11+/m0/s1
InChIKeyMYOINTYYIFUYHK-KHUXNXPUSA-N
XLogP0.23
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 ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(oxan-3-yl)methanone?
The IUPAC name of [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(oxan-3-yl)methanone (CID 62760319) is [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(oxan-3-yl)methanone.
What is the SMILES notation for [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(oxan-3-yl)methanone?
The canonical SMILES for [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(oxan-3-yl)methanone is O=C(C1CCCOC1)N1C[C@@H]2CCN[C@@H]2C1.
What is the InChIKey of [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(oxan-3-yl)methanone?
The InChIKey is MYOINTYYIFUYHK-KHUXNXPUSA-N. The full InChI is InChI=1S/C12H20N2O2/c15-12(10-2-1-5-16-8-10)14-6-9-3-4-13-11(9)7-14/h9-11,13H,1-8H2/t9-,10?,11+/m0/s1.
What are the key properties of [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(oxan-3-yl)methanone?
[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(oxan-3-yl)methanone has a molecular weight of 224.30 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(oxan-3-yl)methanone is sourced from PubChem (CID 62760319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).