[(2R,3S,4R,5R)-5-azido-6-fluoro-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl acetate

C16H20FN3O5 — CID 12041216

IUPAC[(2R,3S,4R,5R)-5-azido-6-fluoro-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl acetate
SMILESCO[C@H]1[C@H](OCc2ccccc2)[C@@H](N=[N+]=[N-])C(F)O[C@@H]1COC(C)=O
InChIInChI=1S/C16H20FN3O5/c1-10(21)23-9-12-14(22-2)15(13(19-20-18)16(17)25-12)24-8-11-6-4-3-5-7-11/h3-7,12-16H,8-9H2,1-2H3/t12-,13-,14-,15-,16?/m1/s1
InChIKeyRCSZEQZIDFOMEN-XIHUBIEQSA-N
MW353.35 g/mol
LogP2.52
Rot. Bonds7

About [(2R,3S,4R,5R)-5-azido-6-fluoro-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R)-5-azido-6-fluoro-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl acetate (PubChem CID 12041216) has the molecular formula C16H20FN3O5 and a molecular weight of 353.35 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-azido-6-fluoro-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-azido-6-fluoro-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl acetate
PubChem CID12041216
Molecular FormulaC16H20FN3O5
Molecular Weight353.35 g/mol
Exact Mass353.14
IUPAC Name[(2R,3S,4R,5R)-5-azido-6-fluoro-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl acetate
SMILESCO[C@H]1[C@H](OCc2ccccc2)[C@@H](N=[N+]=[N-])C(F)O[C@@H]1COC(C)=O
InChIInChI=1S/C16H20FN3O5/c1-10(21)23-9-12-14(22-2)15(13(19-20-18)16(17)25-12)24-8-11-6-4-3-5-7-11/h3-7,12-16H,8-9H2,1-2H3/t12-,13-,14-,15-,16?/m1/s1
InChIKeyRCSZEQZIDFOMEN-XIHUBIEQSA-N
XLogP2.52
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.52
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-azido-6-fluoro-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-5-azido-6-fluoro-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl acetate (CID 12041216) is [(2R,3S,4R,5R)-5-azido-6-fluoro-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-azido-6-fluoro-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-5-azido-6-fluoro-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl acetate is CO[C@H]1[C@H](OCc2ccccc2)[C@@H](N=[N+]=[N-])C(F)O[C@@H]1COC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R)-5-azido-6-fluoro-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl acetate?
The InChIKey is RCSZEQZIDFOMEN-XIHUBIEQSA-N. The full InChI is InChI=1S/C16H20FN3O5/c1-10(21)23-9-12-14(22-2)15(13(19-20-18)16(17)25-12)24-8-11-6-4-3-5-7-11/h3-7,12-16H,8-9H2,1-2H3/t12-,13-,14-,15-,16?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-azido-6-fluoro-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5R)-5-azido-6-fluoro-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl acetate has a molecular weight of 353.35 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-azido-6-fluoro-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 12041216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).