methyl 2-[[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]amino]acetate

C18H17F17N2O5 — CID 167024067

About methyl 2-[[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]amino]acetate

methyl 2-[[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]amino]acetate (PubChem CID 167024067) has the molecular formula C18H17F17N2O5 and a molecular weight of 664.31 g/mol. Its IUPAC name is methyl 2-[[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]amino]acetate
• PubChem CID: 167024067
• Molecular Formula: C18H17F17N2O5
• Molecular Weight: 664.31 g/mol
• Exact Mass: 664.09
• IUPAC Name: methyl 2-[[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]amino]acetate
• SMILES: COC(=O)CNC(=O)C(NC(=O)OC(C)(C)C)C(F)(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/C18H17F17N2O5/c1-10(2,3)42-9(40)37-7(8(39)36-5-6(38)41-4)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h7H,5H2,1-4H3,(H,36,39)(H,37,40)
• InChIKey: ISWMKXWDNMDBRO-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.31
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]amino]acetate?

The IUPAC name of methyl 2-[[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]amino]acetate (CID 167024067) is methyl 2-[[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]amino]acetate.

What is the SMILES notation for methyl 2-[[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]amino]acetate?

The canonical SMILES for methyl 2-[[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]amino]acetate is COC(=O)CNC(=O)C(NC(=O)OC(C)(C)C)C(F)(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 methyl 2-[[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]amino]acetate?

The InChIKey is ISWMKXWDNMDBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F17N2O5/c1-10(2,3)42-9(40)37-7(8(39)36-5-6(38)41-4)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h7H,5H2,1-4H3,(H,36,39)(H,37,40).

What are the key properties of methyl 2-[[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]amino]acetate?

methyl 2-[[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]amino]acetate has a molecular weight of 664.31 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]amino]acetate is sourced from PubChem (CID 167024067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).