[(3S,4R,6S)-5-azido-2-ethyl-6-fluoro-3-phenylmethoxyoxan-4-yl] benzoate

C21H22FN3O4 — CID 59982649

IUPAC[(3S,4R,6S)-5-azido-2-ethyl-6-fluoro-3-phenylmethoxyoxan-4-yl] benzoate
SMILESCCC1O[C@@H](F)C(N=[N+]=[N-])[C@@H](OC(=O)c2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C21H22FN3O4/c1-2-16-18(27-13-14-9-5-3-6-10-14)19(17(24-25-23)20(22)28-16)29-21(26)15-11-7-4-8-12-15/h3-12,16-20H,2,13H2,1H3/t16?,17?,18-,19+,20+/m0/s1
InChIKeyKAIHSKHNLPUPSH-GNWGEKMJSA-N
MW399.42 g/mol
LogP4.58
Rot. Bonds7

About [(3S,4R,6S)-5-azido-2-ethyl-6-fluoro-3-phenylmethoxyoxan-4-yl] benzoate

[(3S,4R,6S)-5-azido-2-ethyl-6-fluoro-3-phenylmethoxyoxan-4-yl] benzoate (PubChem CID 59982649) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is [(3S,4R,6S)-5-azido-2-ethyl-6-fluoro-3-phenylmethoxyoxan-4-yl] benzoate.

Molecular Properties

Compound Name[(3S,4R,6S)-5-azido-2-ethyl-6-fluoro-3-phenylmethoxyoxan-4-yl] benzoate
PubChem CID59982649
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name[(3S,4R,6S)-5-azido-2-ethyl-6-fluoro-3-phenylmethoxyoxan-4-yl] benzoate
SMILESCCC1O[C@@H](F)C(N=[N+]=[N-])[C@@H](OC(=O)c2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C21H22FN3O4/c1-2-16-18(27-13-14-9-5-3-6-10-14)19(17(24-25-23)20(22)28-16)29-21(26)15-11-7-4-8-12-15/h3-12,16-20H,2,13H2,1H3/t16?,17?,18-,19+,20+/m0/s1
InChIKeyKAIHSKHNLPUPSH-GNWGEKMJSA-N
XLogP4.58
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

[(4S,5S)-5-azido-6-[(2S,3R,6S)-6-[(4S,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-ethyl-4-phenylmethoxyoxan-3-yl]oxy-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 91571162
[(2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 16748763
[(1R,2S,3R,4S,5S,6S)-5-[(2R,3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,3,4-tribenzoyloxy-6-hydroxycyclohexyl] benzoate
CID 10942124
methyl (3S,4S,6R)-3-[(2R,4R,5R)-3-azido-6-ethyl-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-phenylmethoxyoxane-2-carboxylate
CID 90949111
1-[(2S,3R,4S,5S,6S)-4-azido-6-(iodomethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]propan-2-one
CID 102192103
[(2R,3S,4S,5R,6S)-4-azido-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] benzoate
CID 11662915
[(2S,3S,5R)-5-[(2S,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-ethyl-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] benzoate
CID 121445337
[(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-ethyl-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] benzoate
CID 159103938
[(2R,3R,4S,5R,6S)-2-[[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-azido-4-phenylmethoxyoxan-2-yl]oxymethyl]-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
CID 53376814
[(1S,2S,3R,4S,5S,6S)-4-azido-3,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-2-yl] N-methylcarbamate
CID 11091170
[(2R,4S,5S)-4-azido-6-ethyl-3,5-dimethyloxan-2-yl] acetate;[(2S,4S,5S)-4-azido-6-ethyl-5-methyl-3-phenylmethoxyoxan-2-yl] acetate
CID 160877590
(3R,4S,5R,6R)-5-azido-2-fluoro-6-methyl-3,4-bis(phenylmethoxy)oxane
CID 11057757

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6S)-5-azido-2-ethyl-6-fluoro-3-phenylmethoxyoxan-4-yl] benzoate?
The IUPAC name of [(3S,4R,6S)-5-azido-2-ethyl-6-fluoro-3-phenylmethoxyoxan-4-yl] benzoate (CID 59982649) is [(3S,4R,6S)-5-azido-2-ethyl-6-fluoro-3-phenylmethoxyoxan-4-yl] benzoate.
What is the SMILES notation for [(3S,4R,6S)-5-azido-2-ethyl-6-fluoro-3-phenylmethoxyoxan-4-yl] benzoate?
The canonical SMILES for [(3S,4R,6S)-5-azido-2-ethyl-6-fluoro-3-phenylmethoxyoxan-4-yl] benzoate is CCC1O[C@@H](F)C(N=[N+]=[N-])[C@@H](OC(=O)c2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(3S,4R,6S)-5-azido-2-ethyl-6-fluoro-3-phenylmethoxyoxan-4-yl] benzoate?
The InChIKey is KAIHSKHNLPUPSH-GNWGEKMJSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-2-16-18(27-13-14-9-5-3-6-10-14)19(17(24-25-23)20(22)28-16)29-21(26)15-11-7-4-8-12-15/h3-12,16-20H,2,13H2,1H3/t16?,17?,18-,19+,20+/m0/s1.
What are the key properties of [(3S,4R,6S)-5-azido-2-ethyl-6-fluoro-3-phenylmethoxyoxan-4-yl] benzoate?
[(3S,4R,6S)-5-azido-2-ethyl-6-fluoro-3-phenylmethoxyoxan-4-yl] benzoate has a molecular weight of 399.42 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,6S)-5-azido-2-ethyl-6-fluoro-3-phenylmethoxyoxan-4-yl] benzoate is sourced from PubChem (CID 59982649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).