[5-[5-[(2R,3R)-3-butanoyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]-2-fluorophenyl] butanoate

C28H29ClFN3O5 — CID 58433554

About [5-[5-[(2R,3R)-3-butanoyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]-2-fluorophenyl] butanoate

[5-[5-[(2R,3R)-3-butanoyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]-2-fluorophenyl] butanoate (PubChem CID 58433554) has the molecular formula C28H29ClFN3O5 and a molecular weight of 542.01 g/mol. Its IUPAC name is [5-[5-[(2R,3R)-3-butanoyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]-2-fluorophenyl] butanoate.

Molecular Properties

• Compound Name: [5-[5-[(2R,3R)-3-butanoyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]-2-fluorophenyl] butanoate
• PubChem CID: 58433554
• Molecular Formula: C28H29ClFN3O5
• Molecular Weight: 542.01 g/mol
• Exact Mass: 541.18
• IUPAC Name: [5-[5-[(2R,3R)-3-butanoyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]-2-fluorophenyl] butanoate
• SMILES: [C-]#[N+]c1ccc(C[C@@H](c2nnc(-c3ccc(F)c(OC(=O)CCC)c3)o2)[C@@H](C)OC(=O)CCC)c(C)c1Cl
• InChI: InChI=1S/C28H29ClFN3O5/c1-6-8-24(34)36-17(4)20(14-18-11-13-22(31-5)26(29)16(18)3)28-33-32-27(38-28)19-10-12-21(30)23(15-19)37-25(35)9-7-2/h10-13,15,17,20H,6-9,14H2,1-4H3/t17-,20-/m1/s1
• InChIKey: ZGTNSMGWDBFPRI-YLJYHZDGSA-N
• XLogP: 7.15
• TPSA: 95.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.01
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[5-[(2R,3R)-3-butanoyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]-2-fluorophenyl] butanoate?

The IUPAC name of [5-[5-[(2R,3R)-3-butanoyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]-2-fluorophenyl] butanoate (CID 58433554) is [5-[5-[(2R,3R)-3-butanoyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]-2-fluorophenyl] butanoate.

What is the SMILES notation for [5-[5-[(2R,3R)-3-butanoyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]-2-fluorophenyl] butanoate?

The canonical SMILES for [5-[5-[(2R,3R)-3-butanoyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]-2-fluorophenyl] butanoate is [C-]#[N+]c1ccc(C[C@@H](c2nnc(-c3ccc(F)c(OC(=O)CCC)c3)o2)[C@@H](C)OC(=O)CCC)c(C)c1Cl.

What is the InChIKey of [5-[5-[(2R,3R)-3-butanoyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]-2-fluorophenyl] butanoate?

The InChIKey is ZGTNSMGWDBFPRI-YLJYHZDGSA-N. The full InChI is InChI=1S/C28H29ClFN3O5/c1-6-8-24(34)36-17(4)20(14-18-11-13-22(31-5)26(29)16(18)3)28-33-32-27(38-28)19-10-12-21(30)23(15-19)37-25(35)9-7-2/h10-13,15,17,20H,6-9,14H2,1-4H3/t17-,20-/m1/s1.

What are the key properties of [5-[5-[(2R,3R)-3-butanoyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]-2-fluorophenyl] butanoate?

[5-[5-[(2R,3R)-3-butanoyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]-2-fluorophenyl] butanoate has a molecular weight of 542.01 g/mol, XLogP of 7.15, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[5-[(2R,3R)-3-butanoyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]-2-fluorophenyl] butanoate is sourced from PubChem (CID 58433554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).