ethyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate

C13H10F15NO3 — CID 91745358

IUPACethyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate
SMILESCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H10F15NO3/c1-3-32-5(30)4-29(2)6(31)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h3-4H2,1-2H3
InChIKeyHJRZZMYWLZVYEK-UHFFFAOYSA-N
MW513.20 g/mol
LogP4.38
Rot. Bonds9

About ethyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate

ethyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate (PubChem CID 91745358) has the molecular formula C13H10F15NO3 and a molecular weight of 513.20 g/mol. Its IUPAC name is ethyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate
PubChem CID91745358
Molecular FormulaC13H10F15NO3
Molecular Weight513.20 g/mol
Exact Mass513.04
IUPAC Nameethyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate
SMILESCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H10F15NO3/c1-3-32-5(30)4-29(2)6(31)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h3-4H2,1-2H3
InChIKeyHJRZZMYWLZVYEK-UHFFFAOYSA-N
XLogP4.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.20
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate with MolForge

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Related Compounds

n-(perfluoro-1-oxononyl)-n-methylglycine sodium salt
CID 138394920
n-ethyl-n-(perfluoro-1-oxoheptyl)-glycine sodium salt
CID 138396252
2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononanoyl(methyl)amino]acetic acid
CID 138394921
2-[Ethyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]acetic acid
CID 138396253
Sarcosine, n-heptafluorobutyryl-, propyl ester
CID 91737613
Sarcosine, n-heptafluorobutyryl-, ethyl ester
CID 91737617
2,2,2-Trifluoroethyl 2-(octanoylamino)acetate
CID 25172111
Ethyl 2-[pentanoyl(trifluoromethyl)amino]acetate
CID 176438393
hexanoyl glycine, PFP-TFE
CID 91748431
octanoyl glycine, PFP-TFE
CID 91748433
suberyl glycine, PFP-TFE
CID 91748434
Glycine, N-pentadecafluorooctanoyl-, pentyl ester
CID 91692111

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate?
The IUPAC name of ethyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate (CID 91745358) is ethyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate.
What is the SMILES notation for ethyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate?
The canonical SMILES for ethyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate is CCOC(=O)CN(C)C(=O)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 ethyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate?
The InChIKey is HJRZZMYWLZVYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F15NO3/c1-3-32-5(30)4-29(2)6(31)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h3-4H2,1-2H3.
What are the key properties of ethyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate?
ethyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate has a molecular weight of 513.20 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate is sourced from PubChem (CID 91745358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).