(5S)-5-(azidomethyl)-3-[4-[(1S,2S)-2-(fluoromethyl)-1-methoxybut-3-ynyl]phenyl]-4,5-dihydro-1,2-oxazole

C16H17FN4O2 — CID 89243385

IUPAC(5S)-5-(azidomethyl)-3-[4-[(1S,2S)-2-(fluoromethyl)-1-methoxybut-3-ynyl]phenyl]-4,5-dihydro-1,2-oxazole
SMILESC#C[C@H](CF)[C@H](OC)c1ccc(C2=NO[C@H](CN=[N+]=[N-])C2)cc1
InChIInChI=1S/C16H17FN4O2/c1-3-11(9-17)16(22-2)13-6-4-12(5-7-13)15-8-14(23-20-15)10-19-21-18/h1,4-7,11,14,16H,8-10H2,2H3/t11-,14+,16+/m1/s1
InChIKeyQPNYUPFVKARXCQ-WPGHFRTFSA-N
MW316.34 g/mol
LogP3.40
Rot. Bonds7

About (5S)-5-(azidomethyl)-3-[4-[(1S,2S)-2-(fluoromethyl)-1-methoxybut-3-ynyl]phenyl]-4,5-dihydro-1,2-oxazole

(5S)-5-(azidomethyl)-3-[4-[(1S,2S)-2-(fluoromethyl)-1-methoxybut-3-ynyl]phenyl]-4,5-dihydro-1,2-oxazole (PubChem CID 89243385) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is (5S)-5-(azidomethyl)-3-[4-[(1S,2S)-2-(fluoromethyl)-1-methoxybut-3-ynyl]phenyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5S)-5-(azidomethyl)-3-[4-[(1S,2S)-2-(fluoromethyl)-1-methoxybut-3-ynyl]phenyl]-4,5-dihydro-1,2-oxazole
PubChem CID89243385
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Name(5S)-5-(azidomethyl)-3-[4-[(1S,2S)-2-(fluoromethyl)-1-methoxybut-3-ynyl]phenyl]-4,5-dihydro-1,2-oxazole
SMILESC#C[C@H](CF)[C@H](OC)c1ccc(C2=NO[C@H](CN=[N+]=[N-])C2)cc1
InChIInChI=1S/C16H17FN4O2/c1-3-11(9-17)16(22-2)13-6-4-12(5-7-13)15-8-14(23-20-15)10-19-21-18/h1,4-7,11,14,16H,8-10H2,2H3/t11-,14+,16+/m1/s1
InChIKeyQPNYUPFVKARXCQ-WPGHFRTFSA-N
XLogP3.40
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 53.40
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(azidomethyl)-3-[4-[(1S,2S)-2-(fluoromethyl)-1-methoxybut-3-ynyl]phenyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5S)-5-(azidomethyl)-3-[4-[(1S,2S)-2-(fluoromethyl)-1-methoxybut-3-ynyl]phenyl]-4,5-dihydro-1,2-oxazole (CID 89243385) is (5S)-5-(azidomethyl)-3-[4-[(1S,2S)-2-(fluoromethyl)-1-methoxybut-3-ynyl]phenyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5S)-5-(azidomethyl)-3-[4-[(1S,2S)-2-(fluoromethyl)-1-methoxybut-3-ynyl]phenyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5S)-5-(azidomethyl)-3-[4-[(1S,2S)-2-(fluoromethyl)-1-methoxybut-3-ynyl]phenyl]-4,5-dihydro-1,2-oxazole is C#C[C@H](CF)[C@H](OC)c1ccc(C2=NO[C@H](CN=[N+]=[N-])C2)cc1.
What is the InChIKey of (5S)-5-(azidomethyl)-3-[4-[(1S,2S)-2-(fluoromethyl)-1-methoxybut-3-ynyl]phenyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is QPNYUPFVKARXCQ-WPGHFRTFSA-N. The full InChI is InChI=1S/C16H17FN4O2/c1-3-11(9-17)16(22-2)13-6-4-12(5-7-13)15-8-14(23-20-15)10-19-21-18/h1,4-7,11,14,16H,8-10H2,2H3/t11-,14+,16+/m1/s1.
What are the key properties of (5S)-5-(azidomethyl)-3-[4-[(1S,2S)-2-(fluoromethyl)-1-methoxybut-3-ynyl]phenyl]-4,5-dihydro-1,2-oxazole?
(5S)-5-(azidomethyl)-3-[4-[(1S,2S)-2-(fluoromethyl)-1-methoxybut-3-ynyl]phenyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 316.34 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(azidomethyl)-3-[4-[(1S,2S)-2-(fluoromethyl)-1-methoxybut-3-ynyl]phenyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 89243385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).