tert-butyl 2-[[2-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-fluorophenoxy]methyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate

C40H46F6N4O9 — CID 123301801

About tert-butyl 2-[[2-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-fluorophenoxy]methyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate

tert-butyl 2-[[2-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-fluorophenoxy]methyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate (PubChem CID 123301801) has the molecular formula C40H46F6N4O9 and a molecular weight of 840.81 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-fluorophenoxy]methyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-fluorophenoxy]methyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate
• PubChem CID: 123301801
• Molecular Formula: C40H46F6N4O9
• Molecular Weight: 840.81 g/mol
• Exact Mass: 840.32
• IUPAC Name: tert-butyl 2-[[2-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-fluorophenoxy]methyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)NC(C(=O)Nc1cccc(F)c1OCC1CN(C(=O)OC(C)(C)C)C(COC(=O)NCC(F)(F)F)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C40H46F6N4O9/c1-38(2,3)58-36(53)49-32(31(23-10-14-25(41)15-11-23)24-12-16-26(42)17-13-24)34(51)48-30-9-7-8-29(43)33(30)56-21-28-18-50(37(54)59-39(4,5)6)27(19-55-28)20-57-35(52)47-22-40(44,45)46/h7-17,27-28,31-32H,18-22H2,1-6H3,(H,47,52)(H,48,51)(H,49,53)
• InChIKey: YBKKUVSIPOYNJF-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 153.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.81
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-fluorophenoxy]methyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate?

The IUPAC name of tert-butyl 2-[[2-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-fluorophenoxy]methyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate (CID 123301801) is tert-butyl 2-[[2-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-fluorophenoxy]methyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl 2-[[2-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-fluorophenoxy]methyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate?

The canonical SMILES for tert-butyl 2-[[2-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-fluorophenoxy]methyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate is CC(C)(C)OC(=O)NC(C(=O)Nc1cccc(F)c1OCC1CN(C(=O)OC(C)(C)C)C(COC(=O)NCC(F)(F)F)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1.

What is the InChIKey of tert-butyl 2-[[2-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-fluorophenoxy]methyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate?

The InChIKey is YBKKUVSIPOYNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46F6N4O9/c1-38(2,3)58-36(53)49-32(31(23-10-14-25(41)15-11-23)24-12-16-26(42)17-13-24)34(51)48-30-9-7-8-29(43)33(30)56-21-28-18-50(37(54)59-39(4,5)6)27(19-55-28)20-57-35(52)47-22-40(44,45)46/h7-17,27-28,31-32H,18-22H2,1-6H3,(H,47,52)(H,48,51)(H,49,53).

What are the key properties of tert-butyl 2-[[2-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-fluorophenoxy]methyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate?

tert-butyl 2-[[2-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-fluorophenoxy]methyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate has a molecular weight of 840.81 g/mol, XLogP of 7.44, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-fluorophenoxy]methyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate is sourced from PubChem (CID 123301801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).