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

C14H19F2NO4 — CID 157039389

IUPAC(2S,3R,4R,5S)-1-[2-(2,4-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1ccc(F)cc1F
InChIInChI=1S/C14H19F2NO4/c15-9-2-1-8(10(16)5-9)3-4-17-6-12(19)14(21)13(20)11(17)7-18/h1-2,5,11-14,18-21H,3-4,6-7H2/t11-,12-,13+,14+/m0/s1
InChIKeyAQWVHGMRTKYLCX-IGQOVBAYSA-N
MW303.31 g/mol
LogP-0.73
Rot. Bonds4

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

(2S,3R,4R,5S)-1-[2-(2,4-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 157039389) has the molecular formula C14H19F2NO4 and a molecular weight of 303.31 g/mol. Its IUPAC name is (2S,3R,4R,5S)-1-[2-(2,4-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-1-[2-(2,4-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID157039389
Molecular FormulaC14H19F2NO4
Molecular Weight303.31 g/mol
Exact Mass303.13
IUPAC Name(2S,3R,4R,5S)-1-[2-(2,4-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1ccc(F)cc1F
InChIInChI=1S/C14H19F2NO4/c15-9-2-1-8(10(16)5-9)3-4-17-6-12(19)14(21)13(20)11(17)7-18/h1-2,5,11-14,18-21H,3-4,6-7H2/t11-,12-,13+,14+/m0/s1
InChIKeyAQWVHGMRTKYLCX-IGQOVBAYSA-N
XLogP-0.73
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 5-0.73
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-(2,4-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-1-[2-(2,4-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 157039389) is (2S,3R,4R,5S)-1-[2-(2,4-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-1-[2-(2,4-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-1-[2-(2,4-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1ccc(F)cc1F.
What is the InChIKey of (2S,3R,4R,5S)-1-[2-(2,4-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is AQWVHGMRTKYLCX-IGQOVBAYSA-N. The full InChI is InChI=1S/C14H19F2NO4/c15-9-2-1-8(10(16)5-9)3-4-17-6-12(19)14(21)13(20)11(17)7-18/h1-2,5,11-14,18-21H,3-4,6-7H2/t11-,12-,13+,14+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-1-[2-(2,4-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2S,3R,4R,5S)-1-[2-(2,4-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 303.31 g/mol, XLogP of -0.73, 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-(2,4-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 157039389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).