[(2S,3R,4S,5S)-5-azido-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate

C21H21Cl3N4O4 — CID 56956634

IUPAC[(2S,3R,4S,5S)-5-azido-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H]1OCC(N=[N+]=[N-])[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C21H21Cl3N4O4/c22-21(23,24)20(25)32-19-18(30-12-15-9-5-2-6-10-15)17(16(13-31-19)27-28-26)29-11-14-7-3-1-4-8-14/h1-10,16-19,25H,11-13H2/b25-20+/t16?,17-,18+,19-/m0/s1
InChIKeyWWRRURUKUXBBOA-MKEUSLJQSA-N
MW499.78 g/mol
LogP5.56
Rot. Bonds8

About [(2S,3R,4S,5S)-5-azido-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate

[(2S,3R,4S,5S)-5-azido-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 56956634) has the molecular formula C21H21Cl3N4O4 and a molecular weight of 499.78 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-5-azido-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-5-azido-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
PubChem CID56956634
Molecular FormulaC21H21Cl3N4O4
Molecular Weight499.78 g/mol
Exact Mass498.06
IUPAC Name[(2S,3R,4S,5S)-5-azido-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H]1OCC(N=[N+]=[N-])[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C21H21Cl3N4O4/c22-21(23,24)20(25)32-19-18(30-12-15-9-5-2-6-10-15)17(16(13-31-19)27-28-26)29-11-14-7-3-1-4-8-14/h1-10,16-19,25H,11-13H2/b25-20+/t16?,17-,18+,19-/m0/s1
InChIKeyWWRRURUKUXBBOA-MKEUSLJQSA-N
XLogP5.56
TPSA109.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.78
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-5-azido-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(2S,3R,4S,5S)-5-azido-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate (CID 56956634) is [(2S,3R,4S,5S)-5-azido-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(2S,3R,4S,5S)-5-azido-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(2S,3R,4S,5S)-5-azido-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@@H]1OCC(N=[N+]=[N-])[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(2S,3R,4S,5S)-5-azido-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate?
The InChIKey is WWRRURUKUXBBOA-MKEUSLJQSA-N. The full InChI is InChI=1S/C21H21Cl3N4O4/c22-21(23,24)20(25)32-19-18(30-12-15-9-5-2-6-10-15)17(16(13-31-19)27-28-26)29-11-14-7-3-1-4-8-14/h1-10,16-19,25H,11-13H2/b25-20+/t16?,17-,18+,19-/m0/s1.
What are the key properties of [(2S,3R,4S,5S)-5-azido-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate?
[(2S,3R,4S,5S)-5-azido-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 499.78 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-5-azido-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 56956634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).