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

C₁₄H₁₈ClF₂NO₄ — CID 157039582

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 CID: 157039582
• Molecular Formula: C₁₄H₁₈ClF₂NO₄
• Molecular Weight: 337.75 g/mol
• Exact Mass: 337.09
• IUPAC Name: (2S,3R,4R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
• SMILES: OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1c(F)ccc(Cl)c1F
• InChI: 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
• InChIKey: KKPZHIXQKNJOFI-CDGCEXEKSA-N
• XLogP: -0.08
• TPSA: 84.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.75
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 157039582 — identifiers, structure, computed properties (public domain)

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