[(1S)-1-[(2S,3R,4S,5R)-3-azido-5-fluoro-4-methoxyoxolan-2-yl]ethyl] benzoate

C14H16FN3O4 — CID 134933589

IUPAC[(1S)-1-[(2S,3R,4S,5R)-3-azido-5-fluoro-4-methoxyoxolan-2-yl]ethyl] benzoate
SMILESCO[C@H]1[C@H](N=[N+]=[N-])[C@@H]([C@H](C)OC(=O)c2ccccc2)O[C@@H]1F
InChIInChI=1S/C14H16FN3O4/c1-8(21-14(19)9-6-4-3-5-7-9)11-10(17-18-16)12(20-2)13(15)22-11/h3-8,10-13H,1-2H3/t8-,10+,11+,12-,13-/m0/s1
InChIKeyNVMGZXOUWDBYFE-ZENYVHOSSA-N
MW309.30 g/mol
LogP2.62
Rot. Bonds5

About [(1S)-1-[(2S,3R,4S,5R)-3-azido-5-fluoro-4-methoxyoxolan-2-yl]ethyl] benzoate

[(1S)-1-[(2S,3R,4S,5R)-3-azido-5-fluoro-4-methoxyoxolan-2-yl]ethyl] benzoate (PubChem CID 134933589) has the molecular formula C14H16FN3O4 and a molecular weight of 309.30 g/mol. Its IUPAC name is [(1S)-1-[(2S,3R,4S,5R)-3-azido-5-fluoro-4-methoxyoxolan-2-yl]ethyl] benzoate.

Molecular Properties

Compound Name[(1S)-1-[(2S,3R,4S,5R)-3-azido-5-fluoro-4-methoxyoxolan-2-yl]ethyl] benzoate
PubChem CID134933589
Molecular FormulaC14H16FN3O4
Molecular Weight309.30 g/mol
Exact Mass309.11
IUPAC Name[(1S)-1-[(2S,3R,4S,5R)-3-azido-5-fluoro-4-methoxyoxolan-2-yl]ethyl] benzoate
SMILESCO[C@H]1[C@H](N=[N+]=[N-])[C@@H]([C@H](C)OC(=O)c2ccccc2)O[C@@H]1F
InChIInChI=1S/C14H16FN3O4/c1-8(21-14(19)9-6-4-3-5-7-9)11-10(17-18-16)12(20-2)13(15)22-11/h3-8,10-13H,1-2H3/t8-,10+,11+,12-,13-/m0/s1
InChIKeyNVMGZXOUWDBYFE-ZENYVHOSSA-N
XLogP2.62
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 52.62
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'}

Analyze [(1S)-1-[(2S,3R,4S,5R)-3-azido-5-fluoro-4-methoxyoxolan-2-yl]ethyl] benzoate with MolForge

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Related Compounds

[(2S,3S,4R,5R)-5-azido-3-benzoyloxy-4-fluoro-tetrahydrofuran-2-yl]methyl benzoate
CID 489480
1,2-Di-O-acetyl-3-azido-3-deoxy-5-O-(p-toluoyl)-D-ribofuranose
CID 71310755
[(2S,3S)-3-azido-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl] benzoate
CID 11222691
[(2S,3S)-3-azido-4,4,4-trifluoro-1-hydroxybutan-2-yl] benzoate
CID 11289235
5beta-(Benzoyloxymethyl)-2beta,4,4-trifluoro-3alpha-acetoxytetrahydrofuran
CID 11551458
(5-Azido-3-benzoyloxy-4-fluoro-tetrahydrofuran-2-yl)methyl benzoate
CID 489481
[(2R,4R,5S)-5,6-diacetyloxy-2-azido-3,3-difluoro-4-phenylmethoxyhexyl] benzoate
CID 11540670
[(2S,4R)-2-azido-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate
CID 11554409
[(2R)-2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl] benzoate
CID 15221395
2,3-di-O-benzoyl-4-deoxy-4-fluoro-d-xylopyranosyl azide
CID 129847371
[(2R,3R,4R,5S)-3-acetyloxy-4-fluoro-5-methyloxolan-2-yl]methyl benzoate
CID 134969757
2,3,5-Tri-O-benzoyl-beta-D-ribofuranosyl azide
CID 11123766

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2S,3R,4S,5R)-3-azido-5-fluoro-4-methoxyoxolan-2-yl]ethyl] benzoate?
The IUPAC name of [(1S)-1-[(2S,3R,4S,5R)-3-azido-5-fluoro-4-methoxyoxolan-2-yl]ethyl] benzoate (CID 134933589) is [(1S)-1-[(2S,3R,4S,5R)-3-azido-5-fluoro-4-methoxyoxolan-2-yl]ethyl] benzoate.
What is the SMILES notation for [(1S)-1-[(2S,3R,4S,5R)-3-azido-5-fluoro-4-methoxyoxolan-2-yl]ethyl] benzoate?
The canonical SMILES for [(1S)-1-[(2S,3R,4S,5R)-3-azido-5-fluoro-4-methoxyoxolan-2-yl]ethyl] benzoate is CO[C@H]1[C@H](N=[N+]=[N-])[C@@H]([C@H](C)OC(=O)c2ccccc2)O[C@@H]1F.
What is the InChIKey of [(1S)-1-[(2S,3R,4S,5R)-3-azido-5-fluoro-4-methoxyoxolan-2-yl]ethyl] benzoate?
The InChIKey is NVMGZXOUWDBYFE-ZENYVHOSSA-N. The full InChI is InChI=1S/C14H16FN3O4/c1-8(21-14(19)9-6-4-3-5-7-9)11-10(17-18-16)12(20-2)13(15)22-11/h3-8,10-13H,1-2H3/t8-,10+,11+,12-,13-/m0/s1.
What are the key properties of [(1S)-1-[(2S,3R,4S,5R)-3-azido-5-fluoro-4-methoxyoxolan-2-yl]ethyl] benzoate?
[(1S)-1-[(2S,3R,4S,5R)-3-azido-5-fluoro-4-methoxyoxolan-2-yl]ethyl] benzoate has a molecular weight of 309.30 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2S,3R,4S,5R)-3-azido-5-fluoro-4-methoxyoxolan-2-yl]ethyl] benzoate is sourced from PubChem (CID 134933589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).