(3S,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole

C20H24N2O3 — CID 97378637

IUPAC(3S,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
SMILESCOc1ccc(CN2C[C@@H](OCc3ccccn3)[C@H]3COC[C@H]32)cc1
InChIInChI=1S/C20H24N2O3/c1-23-17-7-5-15(6-8-17)10-22-11-20(18-13-24-14-19(18)22)25-12-16-4-2-3-9-21-16/h2-9,18-20H,10-14H2,1H3/t18-,19+,20+/m0/s1
InChIKeyVOMCWQGSSHVXST-XUVXKRRUSA-N
MW340.42 g/mol
LogP2.51
Rot. Bonds6

About (3S,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole

(3S,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole (PubChem CID 97378637) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is (3S,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole.

Molecular Properties

Compound Name(3S,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
PubChem CID97378637
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name(3S,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
SMILESCOc1ccc(CN2C[C@@H](OCc3ccccn3)[C@H]3COC[C@H]32)cc1
InChIInChI=1S/C20H24N2O3/c1-23-17-7-5-15(6-8-17)10-22-11-20(18-13-24-14-19(18)22)25-12-16-4-2-3-9-21-16/h2-9,18-20H,10-14H2,1H3/t18-,19+,20+/m0/s1
InChIKeyVOMCWQGSSHVXST-XUVXKRRUSA-N
XLogP2.51
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The IUPAC name of (3S,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole (CID 97378637) is (3S,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole.
What is the SMILES notation for (3S,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The canonical SMILES for (3S,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole is COc1ccc(CN2C[C@@H](OCc3ccccn3)[C@H]3COC[C@H]32)cc1.
What is the InChIKey of (3S,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The InChIKey is VOMCWQGSSHVXST-XUVXKRRUSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-23-17-7-5-15(6-8-17)10-22-11-20(18-13-24-14-19(18)22)25-12-16-4-2-3-9-21-16/h2-9,18-20H,10-14H2,1H3/t18-,19+,20+/m0/s1.
What are the key properties of (3S,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
(3S,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole has a molecular weight of 340.42 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole is sourced from PubChem (CID 97378637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).