[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxo-4-propoxybutan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate

C15H13F14NO5 — CID 620106

IUPAC[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxo-4-propoxybutan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H13F14NO5/c1-3-4-34-7(31)6(30-8(32)10(16,17)12(20,21)14(24,25)26)5(2)35-9(33)11(18,19)13(22,23)15(27,28)29/h5-6H,3-4H2,1-2H3,(H,30,32)
InChIKeyFMFIEPZGTQWMRR-UHFFFAOYSA-N
MW553.24 g/mol
LogP4.02
Rot. Bonds10

About [3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxo-4-propoxybutan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate

[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxo-4-propoxybutan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 620106) has the molecular formula C15H13F14NO5 and a molecular weight of 553.24 g/mol. Its IUPAC name is [3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxo-4-propoxybutan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxo-4-propoxybutan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID620106
Molecular FormulaC15H13F14NO5
Molecular Weight553.24 g/mol
Exact Mass553.06
IUPAC Name[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxo-4-propoxybutan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H13F14NO5/c1-3-4-34-7(31)6(30-8(32)10(16,17)12(20,21)14(24,25)26)5(2)35-9(33)11(18,19)13(22,23)15(27,28)29/h5-6H,3-4H2,1-2H3,(H,30,32)
InChIKeyFMFIEPZGTQWMRR-UHFFFAOYSA-N
XLogP4.02
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.24
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxo-4-propoxybutan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate with MolForge

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Related Compounds

l-Valine, n-heptafluorobutyryl-, propyl ester
CID 622604
Butan-2-yl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)-D-alaninate
CID 91979311
N-(Heptafluorobutyryl)alanine propyl ester
CID 617675
N,O-Bis(2,2,2-trifluoroacetyl)-L-threonine methyl ester
CID 129659952
N-(2,2,2-Trifluoroacetyl)-L-threonine
CID 93306129
l-Alanine, N-(heptafluorobutyryl)-, butyl ester
CID 6425702
Serine, trifluoroacetyl-isopropyl ester
CID 6430298
l-Valine, n-heptafluorobutyryl-, isobutyl ester
CID 13743568
l-Valine, n-heptafluorobutyryl-, ethyl ester
CID 86238569
L-Valine, N-heptafluorobutyryl-, n-butyl ester
CID 86238635
L-Threonine, N-(trifluoroacetyl)-, butyl ester
CID 90470444
L-Threonine, N,O-di(trifluoroacetyl)-, trimethylsilyl ester
CID 91696454

Frequently Asked Questions

What is the IUPAC name of [3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxo-4-propoxybutan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxo-4-propoxybutan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 620106) is [3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxo-4-propoxybutan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxo-4-propoxybutan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxo-4-propoxybutan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate is CCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxo-4-propoxybutan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is FMFIEPZGTQWMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F14NO5/c1-3-4-34-7(31)6(30-8(32)10(16,17)12(20,21)14(24,25)26)5(2)35-9(33)11(18,19)13(22,23)15(27,28)29/h5-6H,3-4H2,1-2H3,(H,30,32).
What are the key properties of [3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxo-4-propoxybutan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxo-4-propoxybutan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 553.24 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxo-4-propoxybutan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 620106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).