(3aR,5R,7aR)-5-(pyridin-3-yloxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole

C13H18N2O2 — CID 124547951

IUPAC(3aR,5R,7aR)-5-(pyridin-3-yloxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole
SMILESc1cncc(OC[C@H]2CC[C@H]3NCC[C@H]3O2)c1
InChIInChI=1S/C13H18N2O2/c1-2-10(8-14-6-1)16-9-11-3-4-12-13(17-11)5-7-15-12/h1-2,6,8,11-13,15H,3-5,7,9H2/t11-,12-,13-/m1/s1
InChIKeyZQZHMPUZJIJMCV-JHJVBQTASA-N
MW234.30 g/mol
LogP1.37
Rot. Bonds3

About (3aR,5R,7aR)-5-(pyridin-3-yloxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole

(3aR,5R,7aR)-5-(pyridin-3-yloxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole (PubChem CID 124547951) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (3aR,5R,7aR)-5-(pyridin-3-yloxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aR,5R,7aR)-5-(pyridin-3-yloxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole
PubChem CID124547951
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name(3aR,5R,7aR)-5-(pyridin-3-yloxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole
SMILESc1cncc(OC[C@H]2CC[C@H]3NCC[C@H]3O2)c1
InChIInChI=1S/C13H18N2O2/c1-2-10(8-14-6-1)16-9-11-3-4-12-13(17-11)5-7-15-12/h1-2,6,8,11-13,15H,3-5,7,9H2/t11-,12-,13-/m1/s1
InChIKeyZQZHMPUZJIJMCV-JHJVBQTASA-N
XLogP1.37
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aR)-5-(pyridin-3-yloxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole?
The IUPAC name of (3aR,5R,7aR)-5-(pyridin-3-yloxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole (CID 124547951) is (3aR,5R,7aR)-5-(pyridin-3-yloxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole.
What is the SMILES notation for (3aR,5R,7aR)-5-(pyridin-3-yloxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole?
The canonical SMILES for (3aR,5R,7aR)-5-(pyridin-3-yloxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole is c1cncc(OC[C@H]2CC[C@H]3NCC[C@H]3O2)c1.
What is the InChIKey of (3aR,5R,7aR)-5-(pyridin-3-yloxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole?
The InChIKey is ZQZHMPUZJIJMCV-JHJVBQTASA-N. The full InChI is InChI=1S/C13H18N2O2/c1-2-10(8-14-6-1)16-9-11-3-4-12-13(17-11)5-7-15-12/h1-2,6,8,11-13,15H,3-5,7,9H2/t11-,12-,13-/m1/s1.
What are the key properties of (3aR,5R,7aR)-5-(pyridin-3-yloxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole?
(3aR,5R,7aR)-5-(pyridin-3-yloxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole has a molecular weight of 234.30 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-5-(pyridin-3-yloxymethyl)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole is sourced from PubChem (CID 124547951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).