2-[(3aS,6aR)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)ethanone

C20H21FN2O3 — CID 121247433

IUPAC2-[(3aS,6aR)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)ethanone
SMILESO=C(CN1C[C@H]2CC(Oc3cccnc3)C[C@H]2C1)c1ccc(O)c(F)c1
InChIInChI=1S/C20H21FN2O3/c21-18-8-13(3-4-19(18)24)20(25)12-23-10-14-6-17(7-15(14)11-23)26-16-2-1-5-22-9-16/h1-5,8-9,14-15,17,24H,6-7,10-12H2/t14-,15+,17?
InChIKeyRUCKLXUAYXTBEB-FKEKPDDDSA-N
MW356.40 g/mol
LogP2.90
Rot. Bonds5

About 2-[(3aS,6aR)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)ethanone

2-[(3aS,6aR)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)ethanone (PubChem CID 121247433) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(3aS,6aR)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)ethanone
PubChem CID121247433
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name2-[(3aS,6aR)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)ethanone
SMILESO=C(CN1C[C@H]2CC(Oc3cccnc3)C[C@H]2C1)c1ccc(O)c(F)c1
InChIInChI=1S/C20H21FN2O3/c21-18-8-13(3-4-19(18)24)20(25)12-23-10-14-6-17(7-15(14)11-23)26-16-2-1-5-22-9-16/h1-5,8-9,14-15,17,24H,6-7,10-12H2/t14-,15+,17?
InChIKeyRUCKLXUAYXTBEB-FKEKPDDDSA-N
XLogP2.90
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3aS,6aR)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)ethanone?
The IUPAC name of 2-[(3aS,6aR)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)ethanone (CID 121247433) is 2-[(3aS,6aR)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-[(3aS,6aR)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)ethanone?
The canonical SMILES for 2-[(3aS,6aR)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)ethanone is O=C(CN1C[C@H]2CC(Oc3cccnc3)C[C@H]2C1)c1ccc(O)c(F)c1.
What is the InChIKey of 2-[(3aS,6aR)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)ethanone?
The InChIKey is RUCKLXUAYXTBEB-FKEKPDDDSA-N. The full InChI is InChI=1S/C20H21FN2O3/c21-18-8-13(3-4-19(18)24)20(25)12-23-10-14-6-17(7-15(14)11-23)26-16-2-1-5-22-9-16/h1-5,8-9,14-15,17,24H,6-7,10-12H2/t14-,15+,17?.
What are the key properties of 2-[(3aS,6aR)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)ethanone?
2-[(3aS,6aR)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)ethanone has a molecular weight of 356.40 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)ethanone is sourced from PubChem (CID 121247433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).