[(2R,3S,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate

C18H22FN3O5 — CID 11003377

IUPAC[(2R,3S,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate
SMILESC=CCO[C@H]1[C@H](OCc2ccccc2)[C@@H](N=[N+]=[N-])[C@H](F)O[C@@H]1COC(C)=O
InChIInChI=1S/C18H22FN3O5/c1-3-9-24-16-14(11-25-12(2)23)27-18(19)15(21-22-20)17(16)26-10-13-7-5-4-6-8-13/h3-8,14-18H,1,9-11H2,2H3/t14-,15-,16-,17-,18-/m1/s1
InChIKeyHILKQWPWTDVKRN-DUQPFJRNSA-N
MW379.39 g/mol
LogP3.08
Rot. Bonds9

About [(2R,3S,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate (PubChem CID 11003377) has the molecular formula C18H22FN3O5 and a molecular weight of 379.39 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate
PubChem CID11003377
Molecular FormulaC18H22FN3O5
Molecular Weight379.39 g/mol
Exact Mass379.15
IUPAC Name[(2R,3S,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate
SMILESC=CCO[C@H]1[C@H](OCc2ccccc2)[C@@H](N=[N+]=[N-])[C@H](F)O[C@@H]1COC(C)=O
InChIInChI=1S/C18H22FN3O5/c1-3-9-24-16-14(11-25-12(2)23)27-18(19)15(21-22-20)17(16)26-10-13-7-5-4-6-8-13/h3-8,14-18H,1,9-11H2,2H3/t14-,15-,16-,17-,18-/m1/s1
InChIKeyHILKQWPWTDVKRN-DUQPFJRNSA-N
XLogP3.08
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.08
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate (CID 11003377) is [(2R,3S,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate is C=CCO[C@H]1[C@H](OCc2ccccc2)[C@@H](N=[N+]=[N-])[C@H](F)O[C@@H]1COC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate?
The InChIKey is HILKQWPWTDVKRN-DUQPFJRNSA-N. The full InChI is InChI=1S/C18H22FN3O5/c1-3-9-24-16-14(11-25-12(2)23)27-18(19)15(21-22-20)17(16)26-10-13-7-5-4-6-8-13/h3-8,14-18H,1,9-11H2,2H3/t14-,15-,16-,17-,18-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate has a molecular weight of 379.39 g/mol, XLogP of 3.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 11003377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).