(3R,3aS,7aR)-1-(furan-3-ylmethyl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C18H22N2O3 — CID 97366282

IUPAC(3R,3aS,7aR)-1-(furan-3-ylmethyl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESc1cc(CO[C@@H]2CN(Cc3ccoc3)[C@@H]3CCCO[C@@H]32)ccn1
InChIInChI=1S/C18H22N2O3/c1-2-16-18(22-8-1)17(23-13-14-3-6-19-7-4-14)11-20(16)10-15-5-9-21-12-15/h3-7,9,12,16-18H,1-2,8,10-11,13H2/t16-,17-,18+/m1/s1
InChIKeyCVTLSHKHBTXWJB-KURKYZTESA-N
MW314.38 g/mol
LogP2.62
Rot. Bonds5

About (3R,3aS,7aR)-1-(furan-3-ylmethyl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3R,3aS,7aR)-1-(furan-3-ylmethyl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97366282) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is (3R,3aS,7aR)-1-(furan-3-ylmethyl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3R,3aS,7aR)-1-(furan-3-ylmethyl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97366282
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name(3R,3aS,7aR)-1-(furan-3-ylmethyl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESc1cc(CO[C@@H]2CN(Cc3ccoc3)[C@@H]3CCCO[C@@H]32)ccn1
InChIInChI=1S/C18H22N2O3/c1-2-16-18(22-8-1)17(23-13-14-3-6-19-7-4-14)11-20(16)10-15-5-9-21-12-15/h3-7,9,12,16-18H,1-2,8,10-11,13H2/t16-,17-,18+/m1/s1
InChIKeyCVTLSHKHBTXWJB-KURKYZTESA-N
XLogP2.62
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,3aS,7aR)-1-(furan-3-ylmethyl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-1-(furan-3-ylmethyl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3R,3aS,7aR)-1-(furan-3-ylmethyl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97366282) is (3R,3aS,7aR)-1-(furan-3-ylmethyl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3R,3aS,7aR)-1-(furan-3-ylmethyl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3R,3aS,7aR)-1-(furan-3-ylmethyl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is c1cc(CO[C@@H]2CN(Cc3ccoc3)[C@@H]3CCCO[C@@H]32)ccn1.
What is the InChIKey of (3R,3aS,7aR)-1-(furan-3-ylmethyl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is CVTLSHKHBTXWJB-KURKYZTESA-N. The full InChI is InChI=1S/C18H22N2O3/c1-2-16-18(22-8-1)17(23-13-14-3-6-19-7-4-14)11-20(16)10-15-5-9-21-12-15/h3-7,9,12,16-18H,1-2,8,10-11,13H2/t16-,17-,18+/m1/s1.
What are the key properties of (3R,3aS,7aR)-1-(furan-3-ylmethyl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3R,3aS,7aR)-1-(furan-3-ylmethyl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 314.38 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-1-(furan-3-ylmethyl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97366282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).