(3aS,5S,6aR)-5-(2-fluorophenoxy)-2-[(2R)-2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol

C20H23FN2O4 — CID 170558452

IUPAC(3aS,5S,6aR)-5-(2-fluorophenoxy)-2-[(2R)-2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol
SMILESOc1ccc([C@H](O)CN2C[C@H]3C[C@H](Oc4ccccc4F)C[C@@]3(O)C2)nc1
InChIInChI=1S/C20H23FN2O4/c21-16-3-1-2-4-19(16)27-15-7-13-10-23(12-20(13,26)8-15)11-18(25)17-6-5-14(24)9-22-17/h1-6,9,13,15,18,24-26H,7-8,10-12H2/t13-,15+,18-,20-/m1/s1
InChIKeyPBLBLKNYSAZBEN-UHWHQUHESA-N
MW374.41 g/mol
LogP1.86
Rot. Bonds5

About (3aS,5S,6aR)-5-(2-fluorophenoxy)-2-[(2R)-2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol

(3aS,5S,6aR)-5-(2-fluorophenoxy)-2-[(2R)-2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol (PubChem CID 170558452) has the molecular formula C20H23FN2O4 and a molecular weight of 374.41 g/mol. Its IUPAC name is (3aS,5S,6aR)-5-(2-fluorophenoxy)-2-[(2R)-2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol.

Molecular Properties

Compound Name(3aS,5S,6aR)-5-(2-fluorophenoxy)-2-[(2R)-2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol
PubChem CID170558452
Molecular FormulaC20H23FN2O4
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Name(3aS,5S,6aR)-5-(2-fluorophenoxy)-2-[(2R)-2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol
SMILESOc1ccc([C@H](O)CN2C[C@H]3C[C@H](Oc4ccccc4F)C[C@@]3(O)C2)nc1
InChIInChI=1S/C20H23FN2O4/c21-16-3-1-2-4-19(16)27-15-7-13-10-23(12-20(13,26)8-15)11-18(25)17-6-5-14(24)9-22-17/h1-6,9,13,15,18,24-26H,7-8,10-12H2/t13-,15+,18-,20-/m1/s1
InChIKeyPBLBLKNYSAZBEN-UHWHQUHESA-N
XLogP1.86
TPSA86.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aS,5S,6aR)-5-(2-fluorophenoxy)-2-[(2R)-2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6aR)-5-(2-fluorophenoxy)-2-[(2R)-2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol?
The IUPAC name of (3aS,5S,6aR)-5-(2-fluorophenoxy)-2-[(2R)-2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol (CID 170558452) is (3aS,5S,6aR)-5-(2-fluorophenoxy)-2-[(2R)-2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol.
What is the SMILES notation for (3aS,5S,6aR)-5-(2-fluorophenoxy)-2-[(2R)-2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol?
The canonical SMILES for (3aS,5S,6aR)-5-(2-fluorophenoxy)-2-[(2R)-2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol is Oc1ccc([C@H](O)CN2C[C@H]3C[C@H](Oc4ccccc4F)C[C@@]3(O)C2)nc1.
What is the InChIKey of (3aS,5S,6aR)-5-(2-fluorophenoxy)-2-[(2R)-2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol?
The InChIKey is PBLBLKNYSAZBEN-UHWHQUHESA-N. The full InChI is InChI=1S/C20H23FN2O4/c21-16-3-1-2-4-19(16)27-15-7-13-10-23(12-20(13,26)8-15)11-18(25)17-6-5-14(24)9-22-17/h1-6,9,13,15,18,24-26H,7-8,10-12H2/t13-,15+,18-,20-/m1/s1.
What are the key properties of (3aS,5S,6aR)-5-(2-fluorophenoxy)-2-[(2R)-2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol?
(3aS,5S,6aR)-5-(2-fluorophenoxy)-2-[(2R)-2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol has a molecular weight of 374.41 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6aR)-5-(2-fluorophenoxy)-2-[(2R)-2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol is sourced from PubChem (CID 170558452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).