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

C26H25F17N2O5 — CID 139605533

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

tert-butyl N-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate (PubChem CID 139605533) has the molecular formula C26H25F17N2O5 and a molecular weight of 768.46 g/mol. Its IUPAC name is tert-butyl N-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
• PubChem CID: 139605533
• Molecular Formula: C26H25F17N2O5
• Molecular Weight: 768.46 g/mol
• Exact Mass: 768.15
• IUPAC Name: tert-butyl N-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
• SMILES: Cc1c(NC(=O)OC(C)(C)C)cc(NC(=O)OC(C)(C)C)cc1OC(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
• InChI: InChI=1S/C26H25F17N2O5/c1-10-12(45-17(47)50-19(5,6)7)8-11(44-16(46)49-18(2,3)4)9-13(10)48-15(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: JAFHTWPAHLPKKD-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.46
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate (CID 139605533) is tert-butyl N-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate is Cc1c(NC(=O)OC(C)(C)C)cc(NC(=O)OC(C)(C)C)cc1OC(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.

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

The InChIKey is JAFHTWPAHLPKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F17N2O5/c1-10-12(45-17(47)50-19(5,6)7)8-11(44-16(46)49-18(2,3)4)9-13(10)48-15(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-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?

tert-butyl N-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate has a molecular weight of 768.46 g/mol, XLogP of 10.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate is sourced from PubChem (CID 139605533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).