[3,4-diacetyloxy-6-fluoro-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate

C14H17F4NO8 — CID 4119878

IUPAC[3,4-diacetyloxy-6-fluoro-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(F)C(NC(=O)C(F)(F)F)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H17F4NO8/c1-5(20)24-4-8-10(25-6(2)21)11(26-7(3)22)9(12(15)27-8)19-13(23)14(16,17)18/h8-12H,4H2,1-3H3,(H,19,23)
InChIKeyIUMBPUJJIQYHPU-UHFFFAOYSA-N
MW403.28 g/mol
LogP0.15
Rot. Bonds5

About [3,4-diacetyloxy-6-fluoro-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate

[3,4-diacetyloxy-6-fluoro-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate (PubChem CID 4119878) has the molecular formula C14H17F4NO8 and a molecular weight of 403.28 g/mol. Its IUPAC name is [3,4-diacetyloxy-6-fluoro-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4-diacetyloxy-6-fluoro-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
PubChem CID4119878
Molecular FormulaC14H17F4NO8
Molecular Weight403.28 g/mol
Exact Mass403.09
IUPAC Name[3,4-diacetyloxy-6-fluoro-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(F)C(NC(=O)C(F)(F)F)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H17F4NO8/c1-5(20)24-4-8-10(25-6(2)21)11(26-7(3)22)9(12(15)27-8)19-13(23)14(16,17)18/h8-12H,4H2,1-3H3,(H,19,23)
InChIKeyIUMBPUJJIQYHPU-UHFFFAOYSA-N
XLogP0.15
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(3S,4R)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 89000497
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 10623108
[(2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 124724036
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 13192071
[3,4-diacetyloxy-6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 3968415
[(2R,3S,4R,5R,6S)-3,5-diacetyloxy-6-bromo-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 88773994
[(2R,3S,4R,5R,6R)-3-acetyloxy-6-deuterio-4,6-dihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 175801145
[(2S,3S,4R,5S)-3,4-diacetyloxy-5-fluorooxolan-2-yl]methyl acetate
CID 14260687
[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl acetate
CID 7427859
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate
CID 10885505
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-methoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate
CID 134936451

Frequently Asked Questions

What is the IUPAC name of [3,4-diacetyloxy-6-fluoro-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4-diacetyloxy-6-fluoro-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate (CID 4119878) is [3,4-diacetyloxy-6-fluoro-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4-diacetyloxy-6-fluoro-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4-diacetyloxy-6-fluoro-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(F)C(NC(=O)C(F)(F)F)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4-diacetyloxy-6-fluoro-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The InChIKey is IUMBPUJJIQYHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4NO8/c1-5(20)24-4-8-10(25-6(2)21)11(26-7(3)22)9(12(15)27-8)19-13(23)14(16,17)18/h8-12H,4H2,1-3H3,(H,19,23).
What are the key properties of [3,4-diacetyloxy-6-fluoro-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
[3,4-diacetyloxy-6-fluoro-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 403.28 g/mol, XLogP of 0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-diacetyloxy-6-fluoro-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 4119878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).