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

C31H38N2O7 — CID 10530692

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

tert-butyl [[(E)-3-[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (PubChem CID 10530692) has the molecular formula C31H38N2O7 and a molecular weight of 550.65 g/mol. Its IUPAC name is tert-butyl [[(E)-3-[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.

Molecular Properties

• Compound Name: tert-butyl [[(E)-3-[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
• PubChem CID: 10530692
• Molecular Formula: C31H38N2O7
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.27
• IUPAC Name: tert-butyl [[(E)-3-[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
• SMILES: C/C(=C\CN(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1cccc(OCc2nc(-c3ccccc3)oc2C)c1
• InChI: InChI=1S/C31H38N2O7/c1-21(17-18-33(28(34)38-30(3,4)5)40-29(35)39-31(6,7)8)24-15-12-16-25(19-24)36-20-26-22(2)37-27(32-26)23-13-10-9-11-14-23/h9-17,19H,18,20H2,1-8H3/b21-17+
• InChIKey: HSBYWJUFDFVDTB-HEHNFIMWSA-N
• XLogP: 7.74
• TPSA: 100.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl [[(E)-3-[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (CID 10530692) is tert-butyl [[(E)-3-[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.

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

The canonical SMILES for tert-butyl [[(E)-3-[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is C/C(=C\CN(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1cccc(OCc2nc(-c3ccccc3)oc2C)c1.

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

The InChIKey is HSBYWJUFDFVDTB-HEHNFIMWSA-N. The full InChI is InChI=1S/C31H38N2O7/c1-21(17-18-33(28(34)38-30(3,4)5)40-29(35)39-31(6,7)8)24-15-12-16-25(19-24)36-20-26-22(2)37-27(32-26)23-13-10-9-11-14-23/h9-17,19H,18,20H2,1-8H3/b21-17+.

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

tert-butyl [[(E)-3-[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate has a molecular weight of 550.65 g/mol, XLogP of 7.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [[(E)-3-[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is sourced from PubChem (CID 10530692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).