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

C17H17F15N2O4 — CID 91745366

IUPACpropyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate
SMILESCCCOC(=O)CN(C)C(=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/C17H17F15N2O4/c1-4-5-38-9(36)7-33(2)8(35)6-34(3)10(37)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h4-7H2,1-3H3
InChIKeyZFCCNLWPHOOITK-UHFFFAOYSA-N
MW598.30 g/mol
LogP4.23
Rot. Bonds12

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

propyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate (PubChem CID 91745366) has the molecular formula C17H17F15N2O4 and a molecular weight of 598.30 g/mol. Its IUPAC name is propyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate.

Molecular Properties

Compound Namepropyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate
PubChem CID91745366
Molecular FormulaC17H17F15N2O4
Molecular Weight598.30 g/mol
Exact Mass598.09
IUPAC Namepropyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate
SMILESCCCOC(=O)CN(C)C(=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/C17H17F15N2O4/c1-4-5-38-9(36)7-33(2)8(35)6-34(3)10(37)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h4-7H2,1-3H3
InChIKeyZFCCNLWPHOOITK-UHFFFAOYSA-N
XLogP4.23
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.30
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate?
The IUPAC name of propyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate (CID 91745366) is propyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate.
What is the SMILES notation for propyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate?
The canonical SMILES for propyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate is CCCOC(=O)CN(C)C(=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 propyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate?
The InChIKey is ZFCCNLWPHOOITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F15N2O4/c1-4-5-38-9(36)7-33(2)8(35)6-34(3)10(37)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h4-7H2,1-3H3.
What are the key properties of propyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate?
propyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate has a molecular weight of 598.30 g/mol, XLogP of 4.23, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[methyl-[2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetyl]amino]acetate is sourced from PubChem (CID 91745366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).