2-(2-fluorophenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]ethanone

C18H19FN2O2 — CID 110203324

IUPAC2-(2-fluorophenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1F)N1C[C@@H](CO)[C@H](c2ccccn2)C1
InChIInChI=1S/C18H19FN2O2/c19-16-6-2-1-5-13(16)9-18(23)21-10-14(12-22)15(11-21)17-7-3-4-8-20-17/h1-8,14-15,22H,9-12H2/t14-,15+/m0/s1
InChIKeyKLQZXCCIGUVJQY-LSDHHAIUSA-N
MW314.36 g/mol
LogP2.00
Rot. Bonds4

About 2-(2-fluorophenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]ethanone

2-(2-fluorophenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]ethanone (PubChem CID 110203324) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluorophenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]ethanone
PubChem CID110203324
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name2-(2-fluorophenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1F)N1C[C@@H](CO)[C@H](c2ccccn2)C1
InChIInChI=1S/C18H19FN2O2/c19-16-6-2-1-5-13(16)9-18(23)21-10-14(12-22)15(11-21)17-7-3-4-8-20-17/h1-8,14-15,22H,9-12H2/t14-,15+/m0/s1
InChIKeyKLQZXCCIGUVJQY-LSDHHAIUSA-N
XLogP2.00
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-fluorophenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]ethanone (CID 110203324) is 2-(2-fluorophenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-fluorophenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-fluorophenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]ethanone is O=C(Cc1ccccc1F)N1C[C@@H](CO)[C@H](c2ccccn2)C1.
What is the InChIKey of 2-(2-fluorophenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]ethanone?
The InChIKey is KLQZXCCIGUVJQY-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H19FN2O2/c19-16-6-2-1-5-13(16)9-18(23)21-10-14(12-22)15(11-21)17-7-3-4-8-20-17/h1-8,14-15,22H,9-12H2/t14-,15+/m0/s1.
What are the key properties of 2-(2-fluorophenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]ethanone?
2-(2-fluorophenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]ethanone has a molecular weight of 314.36 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110203324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).