tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]undec-2-enyl]amino] carbonate

C39H51F3N2O7 — CID 10771121

About tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]undec-2-enyl]amino] carbonate

tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]undec-2-enyl]amino] carbonate (PubChem CID 10771121) has the molecular formula C39H51F3N2O7 and a molecular weight of 716.84 g/mol. Its IUPAC name is tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]undec-2-enyl]amino] carbonate.

Molecular Properties

• Compound Name: tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]undec-2-enyl]amino] carbonate
• PubChem CID: 10771121
• Molecular Formula: C39H51F3N2O7
• Molecular Weight: 716.84 g/mol
• Exact Mass: 716.36
• IUPAC Name: tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]undec-2-enyl]amino] carbonate
• SMILES: CCCCCCCC/C(=C\CN(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1
• InChI: InChI=1S/C39H51F3N2O7/c1-9-10-11-12-13-14-16-28(23-24-44(35(45)49-37(3,4)5)51-36(46)50-38(6,7)8)30-17-15-18-32(25-30)47-26-33-27(2)48-34(43-33)29-19-21-31(22-20-29)39(40,41)42/h15,17-23,25H,9-14,16,24,26H2,1-8H3/b28-23+
• InChIKey: GAKJOOSLSBLCJJ-WEMUOSSPSA-N
• XLogP: 11.49
• TPSA: 100.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.84
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]undec-2-enyl]amino] carbonate?

The IUPAC name of tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]undec-2-enyl]amino] carbonate (CID 10771121) is tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]undec-2-enyl]amino] carbonate.

What is the SMILES notation for tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]undec-2-enyl]amino] carbonate?

The canonical SMILES for tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]undec-2-enyl]amino] carbonate is CCCCCCCC/C(=C\CN(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1.

What is the InChIKey of tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]undec-2-enyl]amino] carbonate?

The InChIKey is GAKJOOSLSBLCJJ-WEMUOSSPSA-N. The full InChI is InChI=1S/C39H51F3N2O7/c1-9-10-11-12-13-14-16-28(23-24-44(35(45)49-37(3,4)5)51-36(46)50-38(6,7)8)30-17-15-18-32(25-30)47-26-33-27(2)48-34(43-33)29-19-21-31(22-20-29)39(40,41)42/h15,17-23,25H,9-14,16,24,26H2,1-8H3/b28-23+.

What are the key properties of tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]undec-2-enyl]amino] carbonate?

tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]undec-2-enyl]amino] carbonate has a molecular weight of 716.84 g/mol, XLogP of 11.49, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]undec-2-enyl]amino] carbonate is sourced from PubChem (CID 10771121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).