2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,3-oxazole

C13H15FN4O2 — CID 71066567

IUPAC2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,3-oxazole
SMILESCO[C@H](c1ccc(C2=NCCO2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C13H15FN4O2/c1-19-12(11(8-14)17-18-15)9-2-4-10(5-3-9)13-16-6-7-20-13/h2-5,11-12H,6-8H2,1H3/t11-,12-/m1/s1
InChIKeyOTRCUEXMZGJDCO-VXGBXAGGSA-N
MW278.29 g/mol
LogP2.80
Rot. Bonds6

About 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,3-oxazole

2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 71066567) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,3-oxazole
PubChem CID71066567
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Name2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,3-oxazole
SMILESCO[C@H](c1ccc(C2=NCCO2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C13H15FN4O2/c1-19-12(11(8-14)17-18-15)9-2-4-10(5-3-9)13-16-6-7-20-13/h2-5,11-12H,6-8H2,1H3/t11-,12-/m1/s1
InChIKeyOTRCUEXMZGJDCO-VXGBXAGGSA-N
XLogP2.80
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2,2'-(1,4-Phenylene)bis(4,5-dihydrooxazole)
CID 81929
Oxazole, 4,5-dihydro-4-(methoxymethyl)-2-methyl-5-phenyl-, (4S,5S)-
CID 671208
2-(4-Methylphenyl)oxazoline
CID 3770227
2-(4-Propylphenyl)-4,5-dihydro-1,3-oxazole
CID 12793312
2-(4-Ethylphenyl)-4,5-dihydrooxazole
CID 66764190
2-(4-Butylphenyl)-4,5-dihydro-1,3-oxazole
CID 132519396
2-(4-Decylphenyl)-4,5-dihydro-1,3-oxazole
CID 132519401
((4S,5S)-2-p-Tolyl-5-vinyl-4,5-dihydro-oxazol-4-yl)-methanol
CID 44394879
(4R)-4,5-Dihydro-2-(4-methylphenyl)-4-phenyloxazole
CID 44414834
2-(4-Pentylphenyl)-4,5-dihydro-1,3-oxazole
CID 127032080
2-(4-Hexylphenyl)-4,5-dihydro-1,3-oxazole
CID 132519397
2-(4-Heptylphenyl)-4,5-dihydro-1,3-oxazole
CID 132519398

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,3-oxazole (CID 71066567) is 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,3-oxazole is CO[C@H](c1ccc(C2=NCCO2)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is OTRCUEXMZGJDCO-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-19-12(11(8-14)17-18-15)9-2-4-10(5-3-9)13-16-6-7-20-13/h2-5,11-12H,6-8H2,1H3/t11-,12-/m1/s1.
What are the key properties of 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,3-oxazole?
2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 278.29 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 71066567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).