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

C11H20N2O — CID 170731387

IUPAC(3aS,6aS)-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESC1CC(N2C[C@@H]3CNC[C@H]3C2)CCO1
InChIInChI=1S/C11H20N2O/c1-3-14-4-2-11(1)13-7-9-5-12-6-10(9)8-13/h9-12H,1-8H2/t9-,10-/m0/s1
InChIKeyGQJNMUPVFYMCNQ-UWVGGRQHSA-N
MW196.29 g/mol
LogP0.32
Rot. Bonds1

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

(3aS,6aS)-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 170731387) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is (3aS,6aS)-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID170731387
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name(3aS,6aS)-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESC1CC(N2C[C@@H]3CNC[C@H]3C2)CCO1
InChIInChI=1S/C11H20N2O/c1-3-14-4-2-11(1)13-7-9-5-12-6-10(9)8-13/h9-12H,1-8H2/t9-,10-/m0/s1
InChIKeyGQJNMUPVFYMCNQ-UWVGGRQHSA-N
XLogP0.32
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aS)-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 170731387) is (3aS,6aS)-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aS)-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is C1CC(N2C[C@@H]3CNC[C@H]3C2)CCO1.
What is the InChIKey of (3aS,6aS)-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is GQJNMUPVFYMCNQ-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H20N2O/c1-3-14-4-2-11(1)13-7-9-5-12-6-10(9)8-13/h9-12H,1-8H2/t9-,10-/m0/s1.
What are the key properties of (3aS,6aS)-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aS,6aS)-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 196.29 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 170731387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).