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

C14H17FN2O3 — CID 144818973

IUPAC2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(6-fluoro-5-hydroxy-2-pyridinyl)ethanone
SMILESO=C(CN1C[C@H]2CC(O)C[C@H]2C1)c1ccc(O)c(F)n1
InChIInChI=1S/C14H17FN2O3/c15-14-12(19)2-1-11(16-14)13(20)7-17-5-8-3-10(18)4-9(8)6-17/h1-2,8-10,18-19H,3-7H2/t8-,9+,10?
InChIKeyJLQPMOCDNLLWFY-ULKQDVFKSA-N
MW280.30 g/mol
LogP0.81
Rot. Bonds3

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

2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(6-fluoro-5-hydroxy-2-pyridinyl)ethanone (PubChem CID 144818973) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(6-fluoro-5-hydroxy-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(6-fluoro-5-hydroxy-2-pyridinyl)ethanone
PubChem CID144818973
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(6-fluoro-5-hydroxy-2-pyridinyl)ethanone
SMILESO=C(CN1C[C@H]2CC(O)C[C@H]2C1)c1ccc(O)c(F)n1
InChIInChI=1S/C14H17FN2O3/c15-14-12(19)2-1-11(16-14)13(20)7-17-5-8-3-10(18)4-9(8)6-17/h1-2,8-10,18-19H,3-7H2/t8-,9+,10?
InChIKeyJLQPMOCDNLLWFY-ULKQDVFKSA-N
XLogP0.81
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 50.81
H-Bond Donors ≤ 52
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-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(6-fluoro-5-hydroxy-2-pyridinyl)ethanone?
The IUPAC name of 2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(6-fluoro-5-hydroxy-2-pyridinyl)ethanone (CID 144818973) is 2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(6-fluoro-5-hydroxy-2-pyridinyl)ethanone.
What is the SMILES notation for 2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(6-fluoro-5-hydroxy-2-pyridinyl)ethanone?
The canonical SMILES for 2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(6-fluoro-5-hydroxy-2-pyridinyl)ethanone is O=C(CN1C[C@H]2CC(O)C[C@H]2C1)c1ccc(O)c(F)n1.
What is the InChIKey of 2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(6-fluoro-5-hydroxy-2-pyridinyl)ethanone?
The InChIKey is JLQPMOCDNLLWFY-ULKQDVFKSA-N. The full InChI is InChI=1S/C14H17FN2O3/c15-14-12(19)2-1-11(16-14)13(20)7-17-5-8-3-10(18)4-9(8)6-17/h1-2,8-10,18-19H,3-7H2/t8-,9+,10?.
What are the key properties of 2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(6-fluoro-5-hydroxy-2-pyridinyl)ethanone?
2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(6-fluoro-5-hydroxy-2-pyridinyl)ethanone has a molecular weight of 280.30 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(6-fluoro-5-hydroxy-2-pyridinyl)ethanone is sourced from PubChem (CID 144818973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).