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

C15H20FNO4 — CID 14819947

IUPAC(2R,3R,4R,5S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C/C=C/c1ccc(F)cc1
InChIInChI=1S/C15H20FNO4/c16-11-5-3-10(4-6-11)2-1-7-17-8-13(19)15(21)14(20)12(17)9-18/h1-6,12-15,18-21H,7-9H2/b2-1+/t12-,13+,14-,15-/m1/s1
InChIKeyQTMWYBZJRNMCHK-SRNWTRKMSA-N
MW297.33 g/mol
LogP-0.40
Rot. Bonds4

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

(2R,3R,4R,5S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 14819947) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID14819947
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Name(2R,3R,4R,5S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C/C=C/c1ccc(F)cc1
InChIInChI=1S/C15H20FNO4/c16-11-5-3-10(4-6-11)2-1-7-17-8-13(19)15(21)14(20)12(17)9-18/h1-6,12-15,18-21H,7-9H2/b2-1+/t12-,13+,14-,15-/m1/s1
InChIKeyQTMWYBZJRNMCHK-SRNWTRKMSA-N
XLogP-0.40
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 14819947) is (2R,3R,4R,5S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C/C=C/c1ccc(F)cc1.
What is the InChIKey of (2R,3R,4R,5S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is QTMWYBZJRNMCHK-SRNWTRKMSA-N. The full InChI is InChI=1S/C15H20FNO4/c16-11-5-3-10(4-6-11)2-1-7-17-8-13(19)15(21)14(20)12(17)9-18/h1-6,12-15,18-21H,7-9H2/b2-1+/t12-,13+,14-,15-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 297.33 g/mol, XLogP of -0.40, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 14819947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).