tert-butyl 4-(2-fluorophenyl)-2-[(E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(1,2-oxazol-3-yl)-8-oxooct-4-en-2-yl]imidazole-1-carboxylate

C30H37FN4O6 — CID 146317495

About tert-butyl 4-(2-fluorophenyl)-2-[(E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(1,2-oxazol-3-yl)-8-oxooct-4-en-2-yl]imidazole-1-carboxylate

tert-butyl 4-(2-fluorophenyl)-2-[(E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(1,2-oxazol-3-yl)-8-oxooct-4-en-2-yl]imidazole-1-carboxylate (PubChem CID 146317495) has the molecular formula C30H37FN4O6 and a molecular weight of 568.65 g/mol. Its IUPAC name is tert-butyl 4-(2-fluorophenyl)-2-[(E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(1,2-oxazol-3-yl)-8-oxooct-4-en-2-yl]imidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(2-fluorophenyl)-2-[(E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(1,2-oxazol-3-yl)-8-oxooct-4-en-2-yl]imidazole-1-carboxylate
• PubChem CID: 146317495
• Molecular Formula: C30H37FN4O6
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.27
• IUPAC Name: tert-butyl 4-(2-fluorophenyl)-2-[(E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(1,2-oxazol-3-yl)-8-oxooct-4-en-2-yl]imidazole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)NC(C)(C/C=C/CCC(=O)c1ccon1)c1nc(-c2ccccc2F)cn1C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H37FN4O6/c1-28(2,3)40-26(37)33-30(7,17-12-8-9-15-24(36)22-16-18-39-34-22)25-32-23(20-13-10-11-14-21(20)31)19-35(25)27(38)41-29(4,5)6/h8,10-14,16,18-19H,9,15,17H2,1-7H3,(H,33,37)/b12-8+
• InChIKey: SCXPHERIJWEGDM-XYOKQWHBSA-N
• XLogP: 6.81
• TPSA: 125.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-fluorophenyl)-2-[(E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(1,2-oxazol-3-yl)-8-oxooct-4-en-2-yl]imidazole-1-carboxylate?

The IUPAC name of tert-butyl 4-(2-fluorophenyl)-2-[(E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(1,2-oxazol-3-yl)-8-oxooct-4-en-2-yl]imidazole-1-carboxylate (CID 146317495) is tert-butyl 4-(2-fluorophenyl)-2-[(E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(1,2-oxazol-3-yl)-8-oxooct-4-en-2-yl]imidazole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-(2-fluorophenyl)-2-[(E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(1,2-oxazol-3-yl)-8-oxooct-4-en-2-yl]imidazole-1-carboxylate?

The canonical SMILES for tert-butyl 4-(2-fluorophenyl)-2-[(E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(1,2-oxazol-3-yl)-8-oxooct-4-en-2-yl]imidazole-1-carboxylate is CC(C)(C)OC(=O)NC(C)(C/C=C/CCC(=O)c1ccon1)c1nc(-c2ccccc2F)cn1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-(2-fluorophenyl)-2-[(E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(1,2-oxazol-3-yl)-8-oxooct-4-en-2-yl]imidazole-1-carboxylate?

The InChIKey is SCXPHERIJWEGDM-XYOKQWHBSA-N. The full InChI is InChI=1S/C30H37FN4O6/c1-28(2,3)40-26(37)33-30(7,17-12-8-9-15-24(36)22-16-18-39-34-22)25-32-23(20-13-10-11-14-21(20)31)19-35(25)27(38)41-29(4,5)6/h8,10-14,16,18-19H,9,15,17H2,1-7H3,(H,33,37)/b12-8+.

What are the key properties of tert-butyl 4-(2-fluorophenyl)-2-[(E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(1,2-oxazol-3-yl)-8-oxooct-4-en-2-yl]imidazole-1-carboxylate?

tert-butyl 4-(2-fluorophenyl)-2-[(E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(1,2-oxazol-3-yl)-8-oxooct-4-en-2-yl]imidazole-1-carboxylate has a molecular weight of 568.65 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(2-fluorophenyl)-2-[(E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(1,2-oxazol-3-yl)-8-oxooct-4-en-2-yl]imidazole-1-carboxylate is sourced from PubChem (CID 146317495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).