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

C14H20FNO4 — CID 157039440

IUPAC(2R,3R,4R,5S)-1-[2-(3-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1cccc(F)c1
InChIInChI=1S/C14H20FNO4/c15-10-3-1-2-9(6-10)4-5-16-7-12(18)14(20)13(19)11(16)8-17/h1-3,6,11-14,17-20H,4-5,7-8H2/t11-,12+,13-,14-/m1/s1
InChIKeyCPAMFRDIJQRYMR-XJFOESAGSA-N
MW285.31 g/mol
LogP-0.87
Rot. Bonds4

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

(2R,3R,4R,5S)-1-[2-(3-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 157039440) has the molecular formula C14H20FNO4 and a molecular weight of 285.31 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[2-(3-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[2-(3-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID157039440
Molecular FormulaC14H20FNO4
Molecular Weight285.31 g/mol
Exact Mass285.14
IUPAC Name(2R,3R,4R,5S)-1-[2-(3-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1cccc(F)c1
InChIInChI=1S/C14H20FNO4/c15-10-3-1-2-9(6-10)4-5-16-7-12(18)14(20)13(19)11(16)8-17/h1-3,6,11-14,17-20H,4-5,7-8H2/t11-,12+,13-,14-/m1/s1
InChIKeyCPAMFRDIJQRYMR-XJFOESAGSA-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 (2R,3R,4R,5S)-1-[2-(3-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[2-(3-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 157039440) is (2R,3R,4R,5S)-1-[2-(3-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[2-(3-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[2-(3-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1cccc(F)c1.
What is the InChIKey of (2R,3R,4R,5S)-1-[2-(3-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is CPAMFRDIJQRYMR-XJFOESAGSA-N. The full InChI is InChI=1S/C14H20FNO4/c15-10-3-1-2-9(6-10)4-5-16-7-12(18)14(20)13(19)11(16)8-17/h1-3,6,11-14,17-20H,4-5,7-8H2/t11-,12+,13-,14-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[2-(3-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[2-(3-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 (2R,3R,4R,5S)-1-[2-(3-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 157039440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).