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

C20H21FN2O3 — CID 121247557

IUPAC2-[(3aR,6aS)-5-[(6-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
SMILESO=C(CN1C[C@H]2CC(Oc3ccc(F)nc3)C[C@H]2C1)c1ccc(O)cc1
InChIInChI=1S/C20H21FN2O3/c21-20-6-5-17(9-22-20)26-18-7-14-10-23(11-15(14)8-18)12-19(25)13-1-3-16(24)4-2-13/h1-6,9,14-15,18,24H,7-8,10-12H2/t14-,15+,18?
InChIKeyNBMFDLJISBGKDP-MVVMVCHASA-N
MW356.40 g/mol
LogP2.90
Rot. Bonds5

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

2-[(3aR,6aS)-5-[(6-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone (PubChem CID 121247557) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-[(3aR,6aS)-5-[(6-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(3aR,6aS)-5-[(6-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
PubChem CID121247557
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name2-[(3aR,6aS)-5-[(6-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
SMILESO=C(CN1C[C@H]2CC(Oc3ccc(F)nc3)C[C@H]2C1)c1ccc(O)cc1
InChIInChI=1S/C20H21FN2O3/c21-20-6-5-17(9-22-20)26-18-7-14-10-23(11-15(14)8-18)12-19(25)13-1-3-16(24)4-2-13/h1-6,9,14-15,18,24H,7-8,10-12H2/t14-,15+,18?
InChIKeyNBMFDLJISBGKDP-MVVMVCHASA-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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-5-[(6-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
The IUPAC name of 2-[(3aR,6aS)-5-[(6-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone (CID 121247557) is 2-[(3aR,6aS)-5-[(6-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-[(3aR,6aS)-5-[(6-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
The canonical SMILES for 2-[(3aR,6aS)-5-[(6-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone is O=C(CN1C[C@H]2CC(Oc3ccc(F)nc3)C[C@H]2C1)c1ccc(O)cc1.
What is the InChIKey of 2-[(3aR,6aS)-5-[(6-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
The InChIKey is NBMFDLJISBGKDP-MVVMVCHASA-N. The full InChI is InChI=1S/C20H21FN2O3/c21-20-6-5-17(9-22-20)26-18-7-14-10-23(11-15(14)8-18)12-19(25)13-1-3-16(24)4-2-13/h1-6,9,14-15,18,24H,7-8,10-12H2/t14-,15+,18?.
What are the key properties of 2-[(3aR,6aS)-5-[(6-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
2-[(3aR,6aS)-5-[(6-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(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-[(3aR,6aS)-5-[(6-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone is sourced from PubChem (CID 121247557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).