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

C17H19F3N4O4 — CID 118933630

IUPAC[(4S,5S)-5-azido-4,6-dimethyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
SMILESCC(=O)OC1C(O/C(=N/c2ccccc2)C(F)(F)F)OC(C)[C@@H](N=[N+]=[N-])[C@@H]1C
InChIInChI=1S/C17H19F3N4O4/c1-9-13(23-24-21)10(2)26-15(14(9)27-11(3)25)28-16(17(18,19)20)22-12-7-5-4-6-8-12/h4-10,13-15H,1-3H3/b22-16+/t9-,10?,13-,14?,15?/m0/s1
InChIKeyNSNMRXLNKMPVGB-ZKAVDLJXSA-N
MW400.36 g/mol
LogP4.29
Rot. Bonds4

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

[(4S,5S)-5-azido-4,6-dimethyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate (PubChem CID 118933630) has the molecular formula C17H19F3N4O4 and a molecular weight of 400.36 g/mol. Its IUPAC name is [(4S,5S)-5-azido-4,6-dimethyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(4S,5S)-5-azido-4,6-dimethyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
PubChem CID118933630
Molecular FormulaC17H19F3N4O4
Molecular Weight400.36 g/mol
Exact Mass400.14
IUPAC Name[(4S,5S)-5-azido-4,6-dimethyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
SMILESCC(=O)OC1C(O/C(=N/c2ccccc2)C(F)(F)F)OC(C)[C@@H](N=[N+]=[N-])[C@@H]1C
InChIInChI=1S/C17H19F3N4O4/c1-9-13(23-24-21)10(2)26-15(14(9)27-11(3)25)28-16(17(18,19)20)22-12-7-5-4-6-8-12/h4-10,13-15H,1-3H3/b22-16+/t9-,10?,13-,14?,15?/m0/s1
InChIKeyNSNMRXLNKMPVGB-ZKAVDLJXSA-N
XLogP4.29
TPSA105.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-5-azido-4,6-dimethyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate?
The IUPAC name of [(4S,5S)-5-azido-4,6-dimethyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate (CID 118933630) is [(4S,5S)-5-azido-4,6-dimethyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate.
What is the SMILES notation for [(4S,5S)-5-azido-4,6-dimethyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate?
The canonical SMILES for [(4S,5S)-5-azido-4,6-dimethyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate is CC(=O)OC1C(O/C(=N/c2ccccc2)C(F)(F)F)OC(C)[C@@H](N=[N+]=[N-])[C@@H]1C.
What is the InChIKey of [(4S,5S)-5-azido-4,6-dimethyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate?
The InChIKey is NSNMRXLNKMPVGB-ZKAVDLJXSA-N. The full InChI is InChI=1S/C17H19F3N4O4/c1-9-13(23-24-21)10(2)26-15(14(9)27-11(3)25)28-16(17(18,19)20)22-12-7-5-4-6-8-12/h4-10,13-15H,1-3H3/b22-16+/t9-,10?,13-,14?,15?/m0/s1.
What are the key properties of [(4S,5S)-5-azido-4,6-dimethyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate?
[(4S,5S)-5-azido-4,6-dimethyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate has a molecular weight of 400.36 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-5-azido-4,6-dimethyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 118933630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).