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

C20H23FN2O5 — CID 171735697

IUPAC(3aS,4S,5S,6aR)-5-(2-fluorophenoxy)-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol
SMILESOc1ccc(C(O)CN2C[C@H]3C[C@H](Oc4ccccc4F)[C@H](O)[C@@]3(O)C2)nc1
InChIInChI=1S/C20H23FN2O5/c21-14-3-1-2-4-17(14)28-18-7-12-9-23(11-20(12,27)19(18)26)10-16(25)15-6-5-13(24)8-22-15/h1-6,8,12,16,18-19,24-27H,7,9-11H2/t12-,16?,18+,19+,20-/m1/s1
InChIKeyDAUJDENMRUVEPJ-HAUNQFDUSA-N
MW390.41 g/mol
LogP0.83
Rot. Bonds5

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

(3aS,4S,5S,6aR)-5-(2-fluorophenoxy)-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol (PubChem CID 171735697) has the molecular formula C20H23FN2O5 and a molecular weight of 390.41 g/mol. Its IUPAC name is (3aS,4S,5S,6aR)-5-(2-fluorophenoxy)-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol.

Molecular Properties

Compound Name(3aS,4S,5S,6aR)-5-(2-fluorophenoxy)-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol
PubChem CID171735697
Molecular FormulaC20H23FN2O5
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name(3aS,4S,5S,6aR)-5-(2-fluorophenoxy)-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol
SMILESOc1ccc(C(O)CN2C[C@H]3C[C@H](Oc4ccccc4F)[C@H](O)[C@@]3(O)C2)nc1
InChIInChI=1S/C20H23FN2O5/c21-14-3-1-2-4-17(14)28-18-7-12-9-23(11-20(12,27)19(18)26)10-16(25)15-6-5-13(24)8-22-15/h1-6,8,12,16,18-19,24-27H,7,9-11H2/t12-,16?,18+,19+,20-/m1/s1
InChIKeyDAUJDENMRUVEPJ-HAUNQFDUSA-N
XLogP0.83
TPSA106.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

(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
(3aS,4S,5S,6aR)-5-(2-fluorophenoxy)-2-[(2S)-2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol
CID 170560920
(3aR,4R,5R,6aS)-2-[(2S)-2-(6-fluoro-5-phenylmethoxy-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol
CID 170558498
5-(2-fluorophenoxy)-3a,4-dihydroxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid
CID 174185825
4-[2-[(3aR,6aS)-5-(2,6-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol;6-[2-[(3aS,6aR)-5-(2,6-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol;6-[2-[(3aS,6aR)-5-(2-fluoro-6-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol;4-[2-[(3aR,6aS)-5-(2-fluoro-4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol;6-[2-[(3aR,6aS)-5-(2-fluoro-4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol;4-[2-[(3aS,6aR)-5-(2-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol
CID 167601837
6-[2-[(3aR,6aS)-5-[(6-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol
CID 134450620
6-[1-[(3aS,6aR)-5-(2,6-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]pyridin-3-ol
CID 134454729
5-[(1S)-2-[(3aS,4S,5S,6aR)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,3-dihydroindol-2-one;5-[(1R)-2-[(3aS,4S,5S,6aR)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,3-dihydroindol-2-one;5-[(1S)-2-[(3aR,4R,5R,6aS)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,3-dihydroindol-2-one;5-[(1R)-2-[(3aR,4R,5R,6aS)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,3-dihydroindol-2-one
CID 174185886
(3aS)-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 135375272
6-[1-[(3aR,6aS)-5-(2-fluoro-5-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]pyridin-3-ol
CID 134454656
(4S,5S)-5-(2-fluorophenoxy)-1-(1,3-thiazol-4-ylmethyl)azepan-4-ol
CID 155987574
4-[2-[(3aS,6aR)-5-(2-fluoro-6-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol
CID 134450592

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5S,6aR)-5-(2-fluorophenoxy)-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol?
The IUPAC name of (3aS,4S,5S,6aR)-5-(2-fluorophenoxy)-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol (CID 171735697) is (3aS,4S,5S,6aR)-5-(2-fluorophenoxy)-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol.
What is the SMILES notation for (3aS,4S,5S,6aR)-5-(2-fluorophenoxy)-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol?
The canonical SMILES for (3aS,4S,5S,6aR)-5-(2-fluorophenoxy)-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol is Oc1ccc(C(O)CN2C[C@H]3C[C@H](Oc4ccccc4F)[C@H](O)[C@@]3(O)C2)nc1.
What is the InChIKey of (3aS,4S,5S,6aR)-5-(2-fluorophenoxy)-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol?
The InChIKey is DAUJDENMRUVEPJ-HAUNQFDUSA-N. The full InChI is InChI=1S/C20H23FN2O5/c21-14-3-1-2-4-17(14)28-18-7-12-9-23(11-20(12,27)19(18)26)10-16(25)15-6-5-13(24)8-22-15/h1-6,8,12,16,18-19,24-27H,7,9-11H2/t12-,16?,18+,19+,20-/m1/s1.
What are the key properties of (3aS,4S,5S,6aR)-5-(2-fluorophenoxy)-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol?
(3aS,4S,5S,6aR)-5-(2-fluorophenoxy)-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol has a molecular weight of 390.41 g/mol, XLogP of 0.83, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5S,6aR)-5-(2-fluorophenoxy)-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol is sourced from PubChem (CID 171735697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).