(3S,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole

C13H18N2O2 — CID 163335484

IUPAC(3S,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole
SMILESc1ccc(CO[C@H]2CN[C@H]3CCCO[C@H]32)nc1
InChIInChI=1S/C13H18N2O2/c1-2-6-14-10(4-1)9-17-12-8-15-11-5-3-7-16-13(11)12/h1-2,4,6,11-13,15H,3,5,7-9H2/t11-,12-,13+/m0/s1
InChIKeyASXRPNQGTLOTTJ-RWMBFGLXSA-N
MW234.30 g/mol
LogP1.12
Rot. Bonds3

About (3S,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole

(3S,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole (PubChem CID 163335484) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (3S,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3S,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole
PubChem CID163335484
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name(3S,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole
SMILESc1ccc(CO[C@H]2CN[C@H]3CCCO[C@H]32)nc1
InChIInChI=1S/C13H18N2O2/c1-2-6-14-10(4-1)9-17-12-8-15-11-5-3-7-16-13(11)12/h1-2,4,6,11-13,15H,3,5,7-9H2/t11-,12-,13+/m0/s1
InChIKeyASXRPNQGTLOTTJ-RWMBFGLXSA-N
XLogP1.12
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 ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole?
The IUPAC name of (3S,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole (CID 163335484) is (3S,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole.
What is the SMILES notation for (3S,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole?
The canonical SMILES for (3S,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole is c1ccc(CO[C@H]2CN[C@H]3CCCO[C@H]32)nc1.
What is the InChIKey of (3S,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole?
The InChIKey is ASXRPNQGTLOTTJ-RWMBFGLXSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-2-6-14-10(4-1)9-17-12-8-15-11-5-3-7-16-13(11)12/h1-2,4,6,11-13,15H,3,5,7-9H2/t11-,12-,13+/m0/s1.
What are the key properties of (3S,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole?
(3S,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole has a molecular weight of 234.30 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole is sourced from PubChem (CID 163335484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).