6-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-hydroxyethyl]-2-fluoropyridin-3-ol;4-hydroxybenzonitrile

C21H24FN3O3 — CID 145052407

IUPAC6-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-hydroxyethyl]-2-fluoropyridin-3-ol;4-hydroxybenzonitrile
SMILESN#Cc1ccc(O)cc1.Oc1ccc(C(O)CN2CC3CCCC3C2)nc1F
InChIInChI=1S/C14H19FN2O2.C7H5NO/c15-14-12(18)5-4-11(16-14)13(19)8-17-6-9-2-1-3-10(9)7-17;8-5-6-1-3-7(9)4-2-6/h4-5,9-10,13,18-19H,1-3,6-8H2;1-4,9H
InChIKeyHPTQPPRECRSTIV-UHFFFAOYSA-N
MW385.44 g/mol
LogP2.96
Rot. Bonds3

About 6-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-hydroxyethyl]-2-fluoropyridin-3-ol;4-hydroxybenzonitrile

6-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-hydroxyethyl]-2-fluoropyridin-3-ol;4-hydroxybenzonitrile (PubChem CID 145052407) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is 6-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-hydroxyethyl]-2-fluoropyridin-3-ol;4-hydroxybenzonitrile.

Molecular Properties

Compound Name6-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-hydroxyethyl]-2-fluoropyridin-3-ol;4-hydroxybenzonitrile
PubChem CID145052407
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Name6-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-hydroxyethyl]-2-fluoropyridin-3-ol;4-hydroxybenzonitrile
SMILESN#Cc1ccc(O)cc1.Oc1ccc(C(O)CN2CC3CCCC3C2)nc1F
InChIInChI=1S/C14H19FN2O2.C7H5NO/c15-14-12(18)5-4-11(16-14)13(19)8-17-6-9-2-1-3-10(9)7-17;8-5-6-1-3-7(9)4-2-6/h4-5,9-10,13,18-19H,1-3,6-8H2;1-4,9H
InChIKeyHPTQPPRECRSTIV-UHFFFAOYSA-N
XLogP2.96
TPSA100.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[[(3aS,6aR)-2-[2-(6-fluoro-5-hydroxy-2-pyridinyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile
CID 134454569
6-[2-(5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-hydroxyethyl]-2-fluoropyridin-3-ol
CID 144818631
4-[2-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol;phenol
CID 145052357
4-[[(3aR,6aS)-2-[2-(6-fluoro-5-hydroxy-2-pyridinyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile
CID 121247598
4-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]benzonitrile
CID 124606731
3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-hydroxypropoxy]benzonitrile
CID 115559886
cyclobutanamine;6-fluoro-5-hydroxypyridine-2-carbonitrile
CID 165143977
4-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzonitrile
CID 71491125
4-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butylamino]benzonitrile
CID 69063570
4-hydroxybenzonitrile
CID 53435365
4-[1-hydroxy-2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzonitrile
CID 43590204
4-[1-hydroxy-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethyl]benzonitrile
CID 63169530

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-hydroxyethyl]-2-fluoropyridin-3-ol;4-hydroxybenzonitrile?
The IUPAC name of 6-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-hydroxyethyl]-2-fluoropyridin-3-ol;4-hydroxybenzonitrile (CID 145052407) is 6-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-hydroxyethyl]-2-fluoropyridin-3-ol;4-hydroxybenzonitrile.
What is the SMILES notation for 6-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-hydroxyethyl]-2-fluoropyridin-3-ol;4-hydroxybenzonitrile?
The canonical SMILES for 6-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-hydroxyethyl]-2-fluoropyridin-3-ol;4-hydroxybenzonitrile is N#Cc1ccc(O)cc1.Oc1ccc(C(O)CN2CC3CCCC3C2)nc1F.
What is the InChIKey of 6-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-hydroxyethyl]-2-fluoropyridin-3-ol;4-hydroxybenzonitrile?
The InChIKey is HPTQPPRECRSTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2.C7H5NO/c15-14-12(18)5-4-11(16-14)13(19)8-17-6-9-2-1-3-10(9)7-17;8-5-6-1-3-7(9)4-2-6/h4-5,9-10,13,18-19H,1-3,6-8H2;1-4,9H.
What are the key properties of 6-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-hydroxyethyl]-2-fluoropyridin-3-ol;4-hydroxybenzonitrile?
6-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-hydroxyethyl]-2-fluoropyridin-3-ol;4-hydroxybenzonitrile has a molecular weight of 385.44 g/mol, XLogP of 2.96, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-hydroxyethyl]-2-fluoropyridin-3-ol;4-hydroxybenzonitrile is sourced from PubChem (CID 145052407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).