(2S,3R)-1-[3-(6-fluoro-3-pyridinyl)propyl]-2-(hydroxymethyl)pyrrolidin-3-ol

C13H19FN2O2 — CID 90061282

IUPAC(2S,3R)-1-[3-(6-fluoro-3-pyridinyl)propyl]-2-(hydroxymethyl)pyrrolidin-3-ol
SMILESOC[C@H]1[C@H](O)CCN1CCCc1ccc(F)nc1
InChIInChI=1S/C13H19FN2O2/c14-13-4-3-10(8-15-13)2-1-6-16-7-5-12(18)11(16)9-17/h3-4,8,11-12,17-18H,1-2,5-7,9H2/t11-,12+/m0/s1
InChIKeyGDXUOFFJSKIOPA-NWDGAFQWSA-N
MW254.30 g/mol
LogP0.58
Rot. Bonds5

About (2S,3R)-1-[3-(6-fluoro-3-pyridinyl)propyl]-2-(hydroxymethyl)pyrrolidin-3-ol

(2S,3R)-1-[3-(6-fluoro-3-pyridinyl)propyl]-2-(hydroxymethyl)pyrrolidin-3-ol (PubChem CID 90061282) has the molecular formula C13H19FN2O2 and a molecular weight of 254.30 g/mol. Its IUPAC name is (2S,3R)-1-[3-(6-fluoro-3-pyridinyl)propyl]-2-(hydroxymethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(2S,3R)-1-[3-(6-fluoro-3-pyridinyl)propyl]-2-(hydroxymethyl)pyrrolidin-3-ol
PubChem CID90061282
Molecular FormulaC13H19FN2O2
Molecular Weight254.30 g/mol
Exact Mass254.14
IUPAC Name(2S,3R)-1-[3-(6-fluoro-3-pyridinyl)propyl]-2-(hydroxymethyl)pyrrolidin-3-ol
SMILESOC[C@H]1[C@H](O)CCN1CCCc1ccc(F)nc1
InChIInChI=1S/C13H19FN2O2/c14-13-4-3-10(8-15-13)2-1-6-16-7-5-12(18)11(16)9-17/h3-4,8,11-12,17-18H,1-2,5-7,9H2/t11-,12+/m0/s1
InChIKeyGDXUOFFJSKIOPA-NWDGAFQWSA-N
XLogP0.58
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2S,3R)-1-[3-(6-fluoro-3-pyridinyl)propyl]-2-(hydroxymethyl)pyrrolidin-3-ol?
The IUPAC name of (2S,3R)-1-[3-(6-fluoro-3-pyridinyl)propyl]-2-(hydroxymethyl)pyrrolidin-3-ol (CID 90061282) is (2S,3R)-1-[3-(6-fluoro-3-pyridinyl)propyl]-2-(hydroxymethyl)pyrrolidin-3-ol.
What is the SMILES notation for (2S,3R)-1-[3-(6-fluoro-3-pyridinyl)propyl]-2-(hydroxymethyl)pyrrolidin-3-ol?
The canonical SMILES for (2S,3R)-1-[3-(6-fluoro-3-pyridinyl)propyl]-2-(hydroxymethyl)pyrrolidin-3-ol is OC[C@H]1[C@H](O)CCN1CCCc1ccc(F)nc1.
What is the InChIKey of (2S,3R)-1-[3-(6-fluoro-3-pyridinyl)propyl]-2-(hydroxymethyl)pyrrolidin-3-ol?
The InChIKey is GDXUOFFJSKIOPA-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H19FN2O2/c14-13-4-3-10(8-15-13)2-1-6-16-7-5-12(18)11(16)9-17/h3-4,8,11-12,17-18H,1-2,5-7,9H2/t11-,12+/m0/s1.
What are the key properties of (2S,3R)-1-[3-(6-fluoro-3-pyridinyl)propyl]-2-(hydroxymethyl)pyrrolidin-3-ol?
(2S,3R)-1-[3-(6-fluoro-3-pyridinyl)propyl]-2-(hydroxymethyl)pyrrolidin-3-ol has a molecular weight of 254.30 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[3-(6-fluoro-3-pyridinyl)propyl]-2-(hydroxymethyl)pyrrolidin-3-ol is sourced from PubChem (CID 90061282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).