(2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C14H20FNO4 — CID 155286685

IUPAC(2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1ccccc1F
InChIInChI=1S/C14H20FNO4/c15-10-4-2-1-3-9(10)5-6-16-7-12(18)14(20)13(19)11(16)8-17/h1-4,11-14,17-20H,5-8H2/t11-,12-,13+,14+/m0/s1
InChIKeyNPXHXJIDDPGSBF-IGQOVBAYSA-N
MW285.31 g/mol
LogP-0.87
Rot. Bonds4

About (2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 155286685) has the molecular formula C14H20FNO4 and a molecular weight of 285.31 g/mol. Its IUPAC name is (2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID155286685
Molecular FormulaC14H20FNO4
Molecular Weight285.31 g/mol
Exact Mass285.14
IUPAC Name(2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1ccccc1F
InChIInChI=1S/C14H20FNO4/c15-10-4-2-1-3-9(10)5-6-16-7-12(18)14(20)13(19)11(16)8-17/h1-4,11-14,17-20H,5-8H2/t11-,12-,13+,14+/m0/s1
InChIKeyNPXHXJIDDPGSBF-IGQOVBAYSA-N
XLogP-0.87
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 155286685) is (2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1ccccc1F.
What is the InChIKey of (2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is NPXHXJIDDPGSBF-IGQOVBAYSA-N. The full InChI is InChI=1S/C14H20FNO4/c15-10-4-2-1-3-9(10)5-6-16-7-12(18)14(20)13(19)11(16)8-17/h1-4,11-14,17-20H,5-8H2/t11-,12-,13+,14+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 285.31 g/mol, XLogP of -0.87, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 155286685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).