(2S,3R,4R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C14H18ClF2NO4 — CID 157039582

IUPAC(2S,3R,4R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1c(F)ccc(Cl)c1F
InChIInChI=1S/C14H18ClF2NO4/c15-8-1-2-9(16)7(12(8)17)3-4-18-5-11(20)14(22)13(21)10(18)6-19/h1-2,10-11,13-14,19-22H,3-6H2/t10-,11-,13+,14+/m0/s1
InChIKeyKKPZHIXQKNJOFI-CDGCEXEKSA-N
MW337.75 g/mol
LogP-0.08
Rot. Bonds4

About (2S,3R,4R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2S,3R,4R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 157039582) has the molecular formula C14H18ClF2NO4 and a molecular weight of 337.75 g/mol. Its IUPAC name is (2S,3R,4R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID157039582
Molecular FormulaC14H18ClF2NO4
Molecular Weight337.75 g/mol
Exact Mass337.09
IUPAC Name(2S,3R,4R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1c(F)ccc(Cl)c1F
InChIInChI=1S/C14H18ClF2NO4/c15-8-1-2-9(16)7(12(8)17)3-4-18-5-11(20)14(22)13(21)10(18)6-19/h1-2,10-11,13-14,19-22H,3-6H2/t10-,11-,13+,14+/m0/s1
InChIKeyKKPZHIXQKNJOFI-CDGCEXEKSA-N
XLogP-0.08
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.75
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 157039582) is (2S,3R,4R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1c(F)ccc(Cl)c1F.
What is the InChIKey of (2S,3R,4R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is KKPZHIXQKNJOFI-CDGCEXEKSA-N. The full InChI is InChI=1S/C14H18ClF2NO4/c15-8-1-2-9(16)7(12(8)17)3-4-18-5-11(20)14(22)13(21)10(18)6-19/h1-2,10-11,13-14,19-22H,3-6H2/t10-,11-,13+,14+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2S,3R,4R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 337.75 g/mol, XLogP of -0.08, 4 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-[2-(3-chloro-2,6-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 157039582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).