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

C14H17FN4O3 — CID 89224868

IUPAC[(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanol
SMILESCO[C@H](c1ccc(C2=NO[C@H](CO)C2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C14H17FN4O3/c1-21-14(13(7-15)17-19-16)10-4-2-9(3-5-10)12-6-11(8-20)22-18-12/h2-5,11,13-14,20H,6-8H2,1H3/t11-,13+,14+/m0/s1
InChIKeyNSRARIXAWCBRDN-IACUBPJLSA-N
MW308.31 g/mol
LogP2.51
Rot. Bonds7

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

[(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanol (PubChem CID 89224868) has the molecular formula C14H17FN4O3 and a molecular weight of 308.31 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]methanol.

Molecular Properties

Compound Name[(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanol
PubChem CID89224868
Molecular FormulaC14H17FN4O3
Molecular Weight308.31 g/mol
Exact Mass308.13
IUPAC Name[(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanol
SMILESCO[C@H](c1ccc(C2=NO[C@H](CO)C2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C14H17FN4O3/c1-21-14(13(7-15)17-19-16)10-4-2-9(3-5-10)12-6-11(8-20)22-18-12/h2-5,11,13-14,20H,6-8H2,1H3/t11-,13+,14+/m0/s1
InChIKeyNSRARIXAWCBRDN-IACUBPJLSA-N
XLogP2.51
TPSA99.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 52.51
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 [(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanol?
The IUPAC name of [(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanol (CID 89224868) is [(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanol.
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]methanol?
The canonical SMILES for [(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanol is CO[C@H](c1ccc(C2=NO[C@H](CO)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]methanol?
The InChIKey is NSRARIXAWCBRDN-IACUBPJLSA-N. The full InChI is InChI=1S/C14H17FN4O3/c1-21-14(13(7-15)17-19-16)10-4-2-9(3-5-10)12-6-11(8-20)22-18-12/h2-5,11,13-14,20H,6-8H2,1H3/t11-,13+,14+/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]methanol?
[(5S)-3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanol has a molecular weight of 308.31 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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]methanol is sourced from PubChem (CID 89224868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).