ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate

C15H20F9NO4 — CID 46216400

IUPACethyl 4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
SMILESCCOC(=O)C(NC(=O)OC(C)(C)C)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H20F9NO4/c1-6-28-9(26)8(25-10(27)29-11(3,4)5)7(2)12(16,17)13(18,19)14(20,21)15(22,23)24/h7-8H,6H2,1-5H3,(H,25,27)
InChIKeyQNEPCLYBMUVQHZ-UHFFFAOYSA-N
MW449.31 g/mol
LogP4.55
Rot. Bonds7

About ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate

ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate (PubChem CID 46216400) has the molecular formula C15H20F9NO4 and a molecular weight of 449.31 g/mol. Its IUPAC name is ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate.

Molecular Properties

Compound Nameethyl 4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
PubChem CID46216400
Molecular FormulaC15H20F9NO4
Molecular Weight449.31 g/mol
Exact Mass449.12
IUPAC Nameethyl 4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
SMILESCCOC(=O)C(NC(=O)OC(C)(C)C)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H20F9NO4/c1-6-28-9(26)8(25-10(27)29-11(3,4)5)7(2)12(16,17)13(18,19)14(20,21)15(22,23)24/h7-8H,6H2,1-5H3,(H,25,27)
InChIKeyQNEPCLYBMUVQHZ-UHFFFAOYSA-N
XLogP4.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The IUPAC name of ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate (CID 46216400) is ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate.
What is the SMILES notation for ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The canonical SMILES for ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate is CCOC(=O)C(NC(=O)OC(C)(C)C)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The InChIKey is QNEPCLYBMUVQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F9NO4/c1-6-28-9(26)8(25-10(27)29-11(3,4)5)7(2)12(16,17)13(18,19)14(20,21)15(22,23)24/h7-8H,6H2,1-5H3,(H,25,27).
What are the key properties of ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate has a molecular weight of 449.31 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate is sourced from PubChem (CID 46216400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).