(2R,3S)-2-(2,3-difluorophenyl)-5-hydroxy-3-(1,3-oxazol-5-yl)pentanenitrile

C₁₄H₁₂F₂N₂O₂ — CID 125494799

About (2R,3S)-2-(2,3-difluorophenyl)-5-hydroxy-3-(1,3-oxazol-5-yl)pentanenitrile

(2R,3S)-2-(2,3-difluorophenyl)-5-hydroxy-3-(1,3-oxazol-5-yl)pentanenitrile (PubChem CID 125494799) has the molecular formula C₁₄H₁₂F₂N₂O₂ and a molecular weight of 278.26 g/mol. Its IUPAC name is (2R,3S)-2-(2,3-difluorophenyl)-5-hydroxy-3-(1,3-oxazol-5-yl)pentanenitrile.

Molecular Properties

• Compound Name: (2R,3S)-2-(2,3-difluorophenyl)-5-hydroxy-3-(1,3-oxazol-5-yl)pentanenitrile
• PubChem CID: 125494799
• Molecular Formula: C₁₄H₁₂F₂N₂O₂
• Molecular Weight: 278.26 g/mol
• Exact Mass: 278.09
• IUPAC Name: (2R,3S)-2-(2,3-difluorophenyl)-5-hydroxy-3-(1,3-oxazol-5-yl)pentanenitrile
• SMILES: N#C[C@@H](c1cccc(F)c1F)[C@H](CCO)c1cnco1
• InChI: InChI=1S/C14H12F2N2O2/c15-12-3-1-2-10(14(12)16)11(6-17)9(4-5-19)13-7-18-8-20-13/h1-3,7-9,11,19H,4-5H2/t9-,11+/m0/s1
• InChIKey: SQUIAYYAEHEERP-GXSJLCMTSA-N
• XLogP: 2.73
• TPSA: 70.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	278.26
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(2,3-difluorophenyl)-5-hydroxy-3-(1,3-oxazol-5-yl)pentanenitrile?

The IUPAC name of (2R,3S)-2-(2,3-difluorophenyl)-5-hydroxy-3-(1,3-oxazol-5-yl)pentanenitrile (CID 125494799) is (2R,3S)-2-(2,3-difluorophenyl)-5-hydroxy-3-(1,3-oxazol-5-yl)pentanenitrile.

What is the SMILES notation for (2R,3S)-2-(2,3-difluorophenyl)-5-hydroxy-3-(1,3-oxazol-5-yl)pentanenitrile?

The canonical SMILES for (2R,3S)-2-(2,3-difluorophenyl)-5-hydroxy-3-(1,3-oxazol-5-yl)pentanenitrile is N#C[C@@H](c1cccc(F)c1F)[C@H](CCO)c1cnco1.

What is the InChIKey of (2R,3S)-2-(2,3-difluorophenyl)-5-hydroxy-3-(1,3-oxazol-5-yl)pentanenitrile?

The InChIKey is SQUIAYYAEHEERP-GXSJLCMTSA-N. The full InChI is InChI=1S/C14H12F2N2O2/c15-12-3-1-2-10(14(12)16)11(6-17)9(4-5-19)13-7-18-8-20-13/h1-3,7-9,11,19H,4-5H2/t9-,11+/m0/s1.

What are the key properties of (2R,3S)-2-(2,3-difluorophenyl)-5-hydroxy-3-(1,3-oxazol-5-yl)pentanenitrile?

(2R,3S)-2-(2,3-difluorophenyl)-5-hydroxy-3-(1,3-oxazol-5-yl)pentanenitrile has a molecular weight of 278.26 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-(2,3-difluorophenyl)-5-hydroxy-3-(1,3-oxazol-5-yl)pentanenitrile is sourced from PubChem (CID 125494799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 125494799 — identifiers, structure, computed properties (public domain)

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