(5-fluoro-2-methylphenyl)-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone

C21H22FNO3 — CID 155506767

About (5-fluoro-2-methylphenyl)-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone

(5-fluoro-2-methylphenyl)-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone (PubChem CID 155506767) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is (5-fluoro-2-methylphenyl)-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone.

Molecular Properties

• Compound Name: (5-fluoro-2-methylphenyl)-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone
• PubChem CID: 155506767
• Molecular Formula: C21H22FNO3
• Molecular Weight: 355.41 g/mol
• Exact Mass: 355.16
• IUPAC Name: (5-fluoro-2-methylphenyl)-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone
• SMILES: Cc1ccc(F)cc1C(=O)N1C[C@@H](O)[C@@]2(C1)[C@H](CO)[C@H]2c1ccccc1
• InChI: InChI=1S/C21H22FNO3/c1-13-7-8-15(22)9-16(13)20(26)23-10-18(25)21(12-23)17(11-24)19(21)14-5-3-2-4-6-14/h2-9,17-19,24-25H,10-12H2,1H3/t17-,18-,19-,21-/m1/s1
• InChIKey: HYYVPPONQUXLRV-ANTGDGSKSA-N
• XLogP: 2.34
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.41
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-methylphenyl)-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone?

The IUPAC name of (5-fluoro-2-methylphenyl)-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone (CID 155506767) is (5-fluoro-2-methylphenyl)-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone.

What is the SMILES notation for (5-fluoro-2-methylphenyl)-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone?

The canonical SMILES for (5-fluoro-2-methylphenyl)-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone is Cc1ccc(F)cc1C(=O)N1C[C@@H](O)[C@@]2(C1)[C@H](CO)[C@H]2c1ccccc1.

What is the InChIKey of (5-fluoro-2-methylphenyl)-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone?

The InChIKey is HYYVPPONQUXLRV-ANTGDGSKSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-13-7-8-15(22)9-16(13)20(26)23-10-18(25)21(12-23)17(11-24)19(21)14-5-3-2-4-6-14/h2-9,17-19,24-25H,10-12H2,1H3/t17-,18-,19-,21-/m1/s1.

What are the key properties of (5-fluoro-2-methylphenyl)-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone?

(5-fluoro-2-methylphenyl)-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone has a molecular weight of 355.41 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5-fluoro-2-methylphenyl)-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone is sourced from PubChem (CID 155506767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).