tert-butyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate

C26H25F17N2O6 — CID 139605545

About tert-butyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate

tert-butyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate (PubChem CID 139605545) has the molecular formula C26H25F17N2O6 and a molecular weight of 784.46 g/mol. Its IUPAC name is tert-butyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
• PubChem CID: 139605545
• Molecular Formula: C26H25F17N2O6
• Molecular Weight: 784.46 g/mol
• Exact Mass: 784.14
• IUPAC Name: tert-butyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
• SMILES: COc1cc(NC(=O)OC(C)(C)C)c(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H25F17N2O6/c1-18(2,3)50-16(46)44-10-9-13(11(8-12(10)48-7)45-17(47)51-19(4,5)6)49-15(28)14(27)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)26(41,42)43/h8-9H,1-7H3,(H,44,46)(H,45,47)
• InChIKey: SQISUTXGYJCXOR-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 95.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.46
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate (CID 139605545) is tert-butyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate is COc1cc(NC(=O)OC(C)(C)C)c(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?

The InChIKey is SQISUTXGYJCXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F17N2O6/c1-18(2,3)50-16(46)44-10-9-13(11(8-12(10)48-7)45-17(47)51-19(4,5)6)49-15(28)14(27)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)26(41,42)43/h8-9H,1-7H3,(H,44,46)(H,45,47).

What are the key properties of tert-butyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?

tert-butyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate has a molecular weight of 784.46 g/mol, XLogP of 10.25, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate is sourced from PubChem (CID 139605545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).