[3,4-diacetyloxy-5-azido-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate

C20H21F3N4O8 — CID 73046389

IUPAC[3,4-diacetyloxy-5-azido-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(O/C(=N/c2ccccc2)C(F)(F)F)C(N=[N+]=[N-])C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H21F3N4O8/c1-10(28)31-9-14-16(32-11(2)29)17(33-12(3)30)15(26-27-24)18(34-14)35-19(20(21,22)23)25-13-7-5-4-6-8-13/h4-8,14-18H,9H2,1-3H3/b25-19+
InChIKeyYQASFZLFSAJLEH-NCELDCMTSA-N
MW502.40 g/mol
LogP3.13
Rot. Bonds7

About [3,4-diacetyloxy-5-azido-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate

[3,4-diacetyloxy-5-azido-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate (PubChem CID 73046389) has the molecular formula C20H21F3N4O8 and a molecular weight of 502.40 g/mol. Its IUPAC name is [3,4-diacetyloxy-5-azido-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4-diacetyloxy-5-azido-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate
PubChem CID73046389
Molecular FormulaC20H21F3N4O8
Molecular Weight502.40 g/mol
Exact Mass502.13
IUPAC Name[3,4-diacetyloxy-5-azido-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(O/C(=N/c2ccccc2)C(F)(F)F)C(N=[N+]=[N-])C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H21F3N4O8/c1-10(28)31-9-14-16(32-11(2)29)17(33-12(3)30)15(26-27-24)18(34-14)35-19(20(21,22)23)25-13-7-5-4-6-8-13/h4-8,14-18H,9H2,1-3H3/b25-19+
InChIKeyYQASFZLFSAJLEH-NCELDCMTSA-N
XLogP3.13
TPSA158.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.40
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(3R,6S)-4-acetyloxy-5-iodo-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
CID 134844829
[(3S,6R)-4,5-diacetyloxy-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
CID 134859073
[(4S)-3,4,5-triacetyloxy-6-[[(4S)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 135023255
[(2S,5S)-4-azido-5-[(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
CID 138980834
[(2S,3S,5S)-6-[(azidomethyldisulfanyl)methoxymethyl]-3,4,5-tributoxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 89822661
[(2S,3S,5S)-6-[(3-azido-2-methylpropoxy)methyl]-3,4,5-tributoxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 89822729
[(2S,3S,5S)-6-[(4-azido-2,3-dimethylbutoxy)methyl]-3,4,5-tributoxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 89822736
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate
CID 101398062
[(2S,3R,5R)-5-azido-4-butoxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
CID 117663796
[(2S,4S,5R)-6-[(3-azido-2-methylpropoxy)methyl]-3,4,5-tributoxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 117969915
[(2S,4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-3,4,5-tributoxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 117969930
[(2S,3S,5S)-6-(6-azidohexoxymethyl)-3,4,5-tributoxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 117969934

Frequently Asked Questions

What is the IUPAC name of [3,4-diacetyloxy-5-azido-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [3,4-diacetyloxy-5-azido-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate (CID 73046389) is [3,4-diacetyloxy-5-azido-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4-diacetyloxy-5-azido-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [3,4-diacetyloxy-5-azido-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(O/C(=N/c2ccccc2)C(F)(F)F)C(N=[N+]=[N-])C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4-diacetyloxy-5-azido-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate?
The InChIKey is YQASFZLFSAJLEH-NCELDCMTSA-N. The full InChI is InChI=1S/C20H21F3N4O8/c1-10(28)31-9-14-16(32-11(2)29)17(33-12(3)30)15(26-27-24)18(34-14)35-19(20(21,22)23)25-13-7-5-4-6-8-13/h4-8,14-18H,9H2,1-3H3/b25-19+.
What are the key properties of [3,4-diacetyloxy-5-azido-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate?
[3,4-diacetyloxy-5-azido-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate has a molecular weight of 502.40 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-diacetyloxy-5-azido-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 73046389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).