ethyl 6-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate

C17H24F6N2O6 — CID 91692476

IUPACethyl 6-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCCOC(=O)CCN(CCCCC(NC(=O)C(F)(F)F)C(=O)OCC)C(=O)C(F)(F)F
InChIInChI=1S/C17H24F6N2O6/c1-3-30-12(26)8-10-25(15(29)17(21,22)23)9-6-5-7-11(13(27)31-4-2)24-14(28)16(18,19)20/h11H,3-10H2,1-2H3,(H,24,28)
InChIKeyKZFDBGCRELULNB-UHFFFAOYSA-N
MW466.38 g/mol
LogP2.11
Rot. Bonds12

About ethyl 6-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate

ethyl 6-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate (PubChem CID 91692476) has the molecular formula C17H24F6N2O6 and a molecular weight of 466.38 g/mol. Its IUPAC name is ethyl 6-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate.

Molecular Properties

Compound Nameethyl 6-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
PubChem CID91692476
Molecular FormulaC17H24F6N2O6
Molecular Weight466.38 g/mol
Exact Mass466.15
IUPAC Nameethyl 6-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCCOC(=O)CCN(CCCCC(NC(=O)C(F)(F)F)C(=O)OCC)C(=O)C(F)(F)F
InChIInChI=1S/C17H24F6N2O6/c1-3-30-12(26)8-10-25(15(29)17(21,22)23)9-6-5-7-11(13(27)31-4-2)24-14(28)16(18,19)20/h11H,3-10H2,1-2H3,(H,24,28)
InChIKeyKZFDBGCRELULNB-UHFFFAOYSA-N
XLogP2.11
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 6-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate with MolForge

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Related Compounds

L-Lysine, N2,N6-bis(trifluoroacetyl)-, butyl ester
CID 13783339
Ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
CID 14983321
Butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyhexanoate
CID 601075
Butan-2-yl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 601872
Ornithine, N,N'-bis(heptafluorobutyryl)-, propyl ester
CID 622251
N,N'-Bis(heptafluorobutyryl)lysine propyl ester
CID 624395
3-Methylbutyl N-(heptafluorobutyryl)norleucinate
CID 624685
Ethyl ({6-[(2-ethoxy-2-oxoethyl)amino]-2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoyl}amino)acetate
CID 4102259
Adipic acid, 2-amino, butyl ester, TFA
CID 527824
L-Ornithine, N2,N5-bis(trifluoroacetyl)-, butyl ester
CID 22211653
L-Norleucine, N-(trifluoroacetyl)-, butyl ester
CID 22211705
l-Leucine, n-heptafluorobutyryl-, hexyl ester
CID 91740732

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The IUPAC name of ethyl 6-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate (CID 91692476) is ethyl 6-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate.
What is the SMILES notation for ethyl 6-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The canonical SMILES for ethyl 6-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate is CCOC(=O)CCN(CCCCC(NC(=O)C(F)(F)F)C(=O)OCC)C(=O)C(F)(F)F.
What is the InChIKey of ethyl 6-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The InChIKey is KZFDBGCRELULNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F6N2O6/c1-3-30-12(26)8-10-25(15(29)17(21,22)23)9-6-5-7-11(13(27)31-4-2)24-14(28)16(18,19)20/h11H,3-10H2,1-2H3,(H,24,28).
What are the key properties of ethyl 6-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
ethyl 6-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate has a molecular weight of 466.38 g/mol, XLogP of 2.11, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate is sourced from PubChem (CID 91692476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).