(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine-3,4,5-triol

C13H14F5NO4 — CID 10246813

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H14F5NO4/c14-7-4(8(15)10(17)11(18)9(7)16)1-19-2-6(21)13(23)12(22)5(19)3-20/h5-6,12-13,20-23H,1-3H2/t5-,6+,12-,13-/m1/s1
InChIKeyVYPGXPLGHYHIRV-PLSZNQMNSA-N
MW343.25 g/mol
LogP-0.36
Rot. Bonds3

About (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine-3,4,5-triol

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine-3,4,5-triol (PubChem CID 10246813) has the molecular formula C13H14F5NO4 and a molecular weight of 343.25 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine-3,4,5-triol
PubChem CID10246813
Molecular FormulaC13H14F5NO4
Molecular Weight343.25 g/mol
Exact Mass343.08
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H14F5NO4/c14-7-4(8(15)10(17)11(18)9(7)16)1-19-2-6(21)13(23)12(22)5(19)3-20/h5-6,12-13,20-23H,1-3H2/t5-,6+,12-,13-/m1/s1
InChIKeyVYPGXPLGHYHIRV-PLSZNQMNSA-N
XLogP-0.36
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine-3,4,5-triol (CID 10246813) is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine-3,4,5-triol?
The InChIKey is VYPGXPLGHYHIRV-PLSZNQMNSA-N. The full InChI is InChI=1S/C13H14F5NO4/c14-7-4(8(15)10(17)11(18)9(7)16)1-19-2-6(21)13(23)12(22)5(19)3-20/h5-6,12-13,20-23H,1-3H2/t5-,6+,12-,13-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine-3,4,5-triol has a molecular weight of 343.25 g/mol, XLogP of -0.36, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 10246813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).