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

C15H22FNO4 — CID 157039403

IUPAC(2S,3R,4R,5S)-1-[3-(4-fluorophenyl)propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCc1ccc(F)cc1
InChIInChI=1S/C15H22FNO4/c16-11-5-3-10(4-6-11)2-1-7-17-8-13(19)15(21)14(20)12(17)9-18/h3-6,12-15,18-21H,1-2,7-9H2/t12-,13-,14+,15+/m0/s1
InChIKeyLNWDHZNJUPFDMK-BYNSBNAKSA-N
MW299.34 g/mol
LogP-0.48
Rot. Bonds5

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

(2S,3R,4R,5S)-1-[3-(4-fluorophenyl)propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 157039403) has the molecular formula C15H22FNO4 and a molecular weight of 299.34 g/mol. Its IUPAC name is (2S,3R,4R,5S)-1-[3-(4-fluorophenyl)propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-1-[3-(4-fluorophenyl)propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID157039403
Molecular FormulaC15H22FNO4
Molecular Weight299.34 g/mol
Exact Mass299.15
IUPAC Name(2S,3R,4R,5S)-1-[3-(4-fluorophenyl)propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCc1ccc(F)cc1
InChIInChI=1S/C15H22FNO4/c16-11-5-3-10(4-6-11)2-1-7-17-8-13(19)15(21)14(20)12(17)9-18/h3-6,12-15,18-21H,1-2,7-9H2/t12-,13-,14+,15+/m0/s1
InChIKeyLNWDHZNJUPFDMK-BYNSBNAKSA-N
XLogP-0.48
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 5-0.48
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-[3-(4-fluorophenyl)propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-1-[3-(4-fluorophenyl)propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 157039403) is (2S,3R,4R,5S)-1-[3-(4-fluorophenyl)propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-1-[3-(4-fluorophenyl)propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-1-[3-(4-fluorophenyl)propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCc1ccc(F)cc1.
What is the InChIKey of (2S,3R,4R,5S)-1-[3-(4-fluorophenyl)propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is LNWDHZNJUPFDMK-BYNSBNAKSA-N. The full InChI is InChI=1S/C15H22FNO4/c16-11-5-3-10(4-6-11)2-1-7-17-8-13(19)15(21)14(20)12(17)9-18/h3-6,12-15,18-21H,1-2,7-9H2/t12-,13-,14+,15+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-1-[3-(4-fluorophenyl)propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2S,3R,4R,5S)-1-[3-(4-fluorophenyl)propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 299.34 g/mol, XLogP of -0.48, 5 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-[3-(4-fluorophenyl)propyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 157039403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).