[(3Z,5E)-5-fluoro-2-methylidenehepta-3,5-dienyl] (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate

C22H27BFNO5 — CID 148703343

About [(3Z,5E)-5-fluoro-2-methylidenehepta-3,5-dienyl] (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate

[(3Z,5E)-5-fluoro-2-methylidenehepta-3,5-dienyl] (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate (PubChem CID 148703343) has the molecular formula C22H27BFNO5 and a molecular weight of 415.27 g/mol. Its IUPAC name is [(3Z,5E)-5-fluoro-2-methylidenehepta-3,5-dienyl] (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: [(3Z,5E)-5-fluoro-2-methylidenehepta-3,5-dienyl] (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
• PubChem CID: 148703343
• Molecular Formula: C22H27BFNO5
• Molecular Weight: 415.27 g/mol
• Exact Mass: 415.20
• IUPAC Name: [(3Z,5E)-5-fluoro-2-methylidenehepta-3,5-dienyl] (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
• SMILES: C=C(/C=C\C(F)=C/C)COC(=O)[C@@H](NC(=O)c1ccc2c(c1C)B(O)OC2)C(C)C
• InChI: InChI=1S/C22H27BFNO5/c1-6-17(24)9-7-14(4)11-29-22(27)20(13(2)3)25-21(26)18-10-8-16-12-30-23(28)19(16)15(18)5/h6-10,13,20,28H,4,11-12H2,1-3,5H3,(H,25,26)/b9-7-,17-6+/t20-/m0/s1
• InChIKey: NVUIXRVDKSCMGF-KRZRZWTNSA-N
• XLogP: 2.50
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.27
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3Z,5E)-5-fluoro-2-methylidenehepta-3,5-dienyl] (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?

The IUPAC name of [(3Z,5E)-5-fluoro-2-methylidenehepta-3,5-dienyl] (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate (CID 148703343) is [(3Z,5E)-5-fluoro-2-methylidenehepta-3,5-dienyl] (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate.

What is the SMILES notation for [(3Z,5E)-5-fluoro-2-methylidenehepta-3,5-dienyl] (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?

The canonical SMILES for [(3Z,5E)-5-fluoro-2-methylidenehepta-3,5-dienyl] (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate is C=C(/C=C\C(F)=C/C)COC(=O)[C@@H](NC(=O)c1ccc2c(c1C)B(O)OC2)C(C)C.

What is the InChIKey of [(3Z,5E)-5-fluoro-2-methylidenehepta-3,5-dienyl] (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?

The InChIKey is NVUIXRVDKSCMGF-KRZRZWTNSA-N. The full InChI is InChI=1S/C22H27BFNO5/c1-6-17(24)9-7-14(4)11-29-22(27)20(13(2)3)25-21(26)18-10-8-16-12-30-23(28)19(16)15(18)5/h6-10,13,20,28H,4,11-12H2,1-3,5H3,(H,25,26)/b9-7-,17-6+/t20-/m0/s1.

What are the key properties of [(3Z,5E)-5-fluoro-2-methylidenehepta-3,5-dienyl] (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?

[(3Z,5E)-5-fluoro-2-methylidenehepta-3,5-dienyl] (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate has a molecular weight of 415.27 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3Z,5E)-5-fluoro-2-methylidenehepta-3,5-dienyl] (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 148703343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).