[(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl acetate

C16H19FN4O4 — CID 89243401

IUPAC[(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl acetate
SMILESCO[C@H](c1ccc(C2=NO[C@H](COC(C)=O)C2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C16H19FN4O4/c1-10(22)24-9-13-7-14(20-25-13)11-3-5-12(6-4-11)16(23-2)15(8-17)19-21-18/h3-6,13,15-16H,7-9H2,1-2H3/t13-,15+,16+/m0/s1
InChIKeyDFXNUPXRYGLKDS-NUEKZKHPSA-N
MW350.35 g/mol
LogP3.08
Rot. Bonds8

About [(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl acetate

[(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl acetate (PubChem CID 89243401) has the molecular formula C16H19FN4O4 and a molecular weight of 350.35 g/mol. Its IUPAC name is [(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl acetate.

Molecular Properties

Compound Name[(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl acetate
PubChem CID89243401
Molecular FormulaC16H19FN4O4
Molecular Weight350.35 g/mol
Exact Mass350.14
IUPAC Name[(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl acetate
SMILESCO[C@H](c1ccc(C2=NO[C@H](COC(C)=O)C2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C16H19FN4O4/c1-10(22)24-9-13-7-14(20-25-13)11-3-5-12(6-4-11)16(23-2)15(8-17)19-21-18/h3-6,13,15-16H,7-9H2,1-2H3/t13-,15+,16+/m0/s1
InChIKeyDFXNUPXRYGLKDS-NUEKZKHPSA-N
XLogP3.08
TPSA105.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl acetate?
The IUPAC name of [(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl acetate (CID 89243401) is [(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl acetate.
What is the SMILES notation for [(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl acetate?
The canonical SMILES for [(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl acetate is CO[C@H](c1ccc(C2=NO[C@H](COC(C)=O)C2)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of [(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl acetate?
The InChIKey is DFXNUPXRYGLKDS-NUEKZKHPSA-N. The full InChI is InChI=1S/C16H19FN4O4/c1-10(22)24-9-13-7-14(20-25-13)11-3-5-12(6-4-11)16(23-2)15(8-17)19-21-18/h3-6,13,15-16H,7-9H2,1-2H3/t13-,15+,16+/m0/s1.
What are the key properties of [(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl acetate?
[(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl acetate has a molecular weight of 350.35 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl acetate is sourced from PubChem (CID 89243401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).