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

C14H28N2O — CID 144962822

IUPAC(3aS,6aR)-5-(oxan-4-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane
SMILESC1CC(CN2C[C@H]3CNC[C@H]3C2)CCO1.CC
InChIInChI=1S/C12H22N2O.C2H6/c1-3-15-4-2-10(1)7-14-8-11-5-13-6-12(11)9-14;1-2/h10-13H,1-9H2;1-2H3/t11-,12+;
InChIKeyJJXQZVJQQFHCBQ-IWKKHLOMSA-N
MW240.39 g/mol
LogP1.59
Rot. Bonds2

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

(3aS,6aR)-5-(oxan-4-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane (PubChem CID 144962822) has the molecular formula C14H28N2O and a molecular weight of 240.39 g/mol. Its IUPAC name is (3aS,6aR)-5-(oxan-4-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane.

Molecular Properties

Compound Name(3aS,6aR)-5-(oxan-4-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane
PubChem CID144962822
Molecular FormulaC14H28N2O
Molecular Weight240.39 g/mol
Exact Mass240.22
IUPAC Name(3aS,6aR)-5-(oxan-4-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane
SMILESC1CC(CN2C[C@H]3CNC[C@H]3C2)CCO1.CC
InChIInChI=1S/C12H22N2O.C2H6/c1-3-15-4-2-10(1)7-14-8-11-5-13-6-12(11)9-14;1-2/h10-13H,1-9H2;1-2H3/t11-,12+;
InChIKeyJJXQZVJQQFHCBQ-IWKKHLOMSA-N
XLogP1.59
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(oxan-4-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane?
The IUPAC name of (3aS,6aR)-5-(oxan-4-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane (CID 144962822) is (3aS,6aR)-5-(oxan-4-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane.
What is the SMILES notation for (3aS,6aR)-5-(oxan-4-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane?
The canonical SMILES for (3aS,6aR)-5-(oxan-4-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane is C1CC(CN2C[C@H]3CNC[C@H]3C2)CCO1.CC.
What is the InChIKey of (3aS,6aR)-5-(oxan-4-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane?
The InChIKey is JJXQZVJQQFHCBQ-IWKKHLOMSA-N. The full InChI is InChI=1S/C12H22N2O.C2H6/c1-3-15-4-2-10(1)7-14-8-11-5-13-6-12(11)9-14;1-2/h10-13H,1-9H2;1-2H3/t11-,12+;.
What are the key properties of (3aS,6aR)-5-(oxan-4-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane?
(3aS,6aR)-5-(oxan-4-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane has a molecular weight of 240.39 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(oxan-4-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane is sourced from PubChem (CID 144962822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).