3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4H-1,2,4-oxadiazol-5-one

C12H12FN5O3 — CID 136619250

IUPAC3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCO[C@H](c1ccc(-c2noc(=O)[nH]2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C12H12FN5O3/c1-20-10(9(6-13)16-18-14)7-2-4-8(5-3-7)11-15-12(19)21-17-11/h2-5,9-10H,6H2,1H3,(H,15,17,19)/t9-,10-/m1/s1
InChIKeyLTECOGYADOZNFP-NXEZZACHSA-N
MW293.26 g/mol
LogP2.37
Rot. Bonds6

About 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136619250) has the molecular formula C12H12FN5O3 and a molecular weight of 293.26 g/mol. Its IUPAC name is 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136619250
Molecular FormulaC12H12FN5O3
Molecular Weight293.26 g/mol
Exact Mass293.09
IUPAC Name3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCO[C@H](c1ccc(-c2noc(=O)[nH]2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C12H12FN5O3/c1-20-10(9(6-13)16-18-14)7-2-4-8(5-3-7)11-15-12(19)21-17-11/h2-5,9-10H,6H2,1H3,(H,15,17,19)/t9-,10-/m1/s1
InChIKeyLTECOGYADOZNFP-NXEZZACHSA-N
XLogP2.37
TPSA116.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 52.37
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 136619250) is 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4H-1,2,4-oxadiazol-5-one is CO[C@H](c1ccc(-c2noc(=O)[nH]2)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is LTECOGYADOZNFP-NXEZZACHSA-N. The full InChI is InChI=1S/C12H12FN5O3/c1-20-10(9(6-13)16-18-14)7-2-4-8(5-3-7)11-15-12(19)21-17-11/h2-5,9-10H,6H2,1H3,(H,15,17,19)/t9-,10-/m1/s1.
What are the key properties of 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 293.26 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136619250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).