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

C14H19F2NO4 — CID 157039442

IUPAC(2R,3R,4R,5S)-1-[2-(2,3-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1cccc(F)c1F
InChIInChI=1S/C14H19F2NO4/c15-9-3-1-2-8(12(9)16)4-5-17-6-11(19)14(21)13(20)10(17)7-18/h1-3,10-11,13-14,18-21H,4-7H2/t10-,11+,13-,14-/m1/s1
InChIKeyHXOVGMQXCNJWSP-ZMJPVWNMSA-N
MW303.31 g/mol
LogP-0.73
Rot. Bonds4

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

(2R,3R,4R,5S)-1-[2-(2,3-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 157039442) has the molecular formula C14H19F2NO4 and a molecular weight of 303.31 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[2-(2,3-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[2-(2,3-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID157039442
Molecular FormulaC14H19F2NO4
Molecular Weight303.31 g/mol
Exact Mass303.13
IUPAC Name(2R,3R,4R,5S)-1-[2-(2,3-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1cccc(F)c1F
InChIInChI=1S/C14H19F2NO4/c15-9-3-1-2-8(12(9)16)4-5-17-6-11(19)14(21)13(20)10(17)7-18/h1-3,10-11,13-14,18-21H,4-7H2/t10-,11+,13-,14-/m1/s1
InChIKeyHXOVGMQXCNJWSP-ZMJPVWNMSA-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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Related Compounds

(2S,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 155286685
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[2-(2-methylphenyl)ethyl]piperidine-3,4,5-triol
CID 157039383
(2S,3R,4R,5S)-1-[2-(4-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 157039654
(2S,3R,4R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 157039582
(2R,3R,4R,5S)-1-[(E)-3-(2-fluorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 14819949
(2R,3R,4R,5S)-1-benzyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 10131235
(2R,3R,4R,5S)-1-(2,6-difluorophenoxy)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 168862024
2-(hydroxymethyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-diol
CID 75971095
[1-[(2,3-difluorophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102787791
(3R,4R)-1-(12-aminododecyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 46780261
(2S,3S,4S)-1-(2-aminoethyl)-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 10464837
(2R,3R,4R,5S)-1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine
CID 155286705

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[2-(2,3-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[2-(2,3-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 157039442) is (2R,3R,4R,5S)-1-[2-(2,3-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[2-(2,3-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[2-(2,3-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1cccc(F)c1F.
What is the InChIKey of (2R,3R,4R,5S)-1-[2-(2,3-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is HXOVGMQXCNJWSP-ZMJPVWNMSA-N. The full InChI is InChI=1S/C14H19F2NO4/c15-9-3-1-2-8(12(9)16)4-5-17-6-11(19)14(21)13(20)10(17)7-18/h1-3,10-11,13-14,18-21H,4-7H2/t10-,11+,13-,14-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[2-(2,3-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[2-(2,3-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 (2R,3R,4R,5S)-1-[2-(2,3-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 157039442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).