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

C19H21FN2O2 — CID 97378636

IUPAC(3S,3aR,6aS)-1-[(4-fluorophenyl)methyl]-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
SMILESFc1ccc(CN2C[C@@H](OCc3ccccn3)[C@H]3COC[C@H]32)cc1
InChIInChI=1S/C19H21FN2O2/c20-15-6-4-14(5-7-15)9-22-10-19(17-12-23-13-18(17)22)24-11-16-3-1-2-8-21-16/h1-8,17-19H,9-13H2/t17-,18+,19+/m0/s1
InChIKeyJGBIUTKXKFCTPK-IPMKNSEASA-N
MW328.39 g/mol
LogP2.64
Rot. Bonds5

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

(3S,3aR,6aS)-1-[(4-fluorophenyl)methyl]-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole (PubChem CID 97378636) has the molecular formula C19H21FN2O2 and a molecular weight of 328.39 g/mol. Its IUPAC name is (3S,3aR,6aS)-1-[(4-fluorophenyl)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-fluorophenyl)methyl]-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
PubChem CID97378636
Molecular FormulaC19H21FN2O2
Molecular Weight328.39 g/mol
Exact Mass328.16
IUPAC Name(3S,3aR,6aS)-1-[(4-fluorophenyl)methyl]-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
SMILESFc1ccc(CN2C[C@@H](OCc3ccccn3)[C@H]3COC[C@H]32)cc1
InChIInChI=1S/C19H21FN2O2/c20-15-6-4-14(5-7-15)9-22-10-19(17-12-23-13-18(17)22)24-11-16-3-1-2-8-21-16/h1-8,17-19H,9-13H2/t17-,18+,19+/m0/s1
InChIKeyJGBIUTKXKFCTPK-IPMKNSEASA-N
XLogP2.64
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,3aR,6aS)-1-[(4-fluorophenyl)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-fluorophenyl)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-fluorophenyl)methyl]-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole (CID 97378636) is (3S,3aR,6aS)-1-[(4-fluorophenyl)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-fluorophenyl)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-fluorophenyl)methyl]-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole is Fc1ccc(CN2C[C@@H](OCc3ccccn3)[C@H]3COC[C@H]32)cc1.
What is the InChIKey of (3S,3aR,6aS)-1-[(4-fluorophenyl)methyl]-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The InChIKey is JGBIUTKXKFCTPK-IPMKNSEASA-N. The full InChI is InChI=1S/C19H21FN2O2/c20-15-6-4-14(5-7-15)9-22-10-19(17-12-23-13-18(17)22)24-11-16-3-1-2-8-21-16/h1-8,17-19H,9-13H2/t17-,18+,19+/m0/s1.
What are the key properties of (3S,3aR,6aS)-1-[(4-fluorophenyl)methyl]-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
(3S,3aR,6aS)-1-[(4-fluorophenyl)methyl]-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole has a molecular weight of 328.39 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aS)-1-[(4-fluorophenyl)methyl]-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole is sourced from PubChem (CID 97378636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).