methyl (4S,5S)-5-[2-(azidomethyl)phenyl]-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate

C25H22N4O3 — CID 130327782

IUPACmethyl (4S,5S)-5-[2-(azidomethyl)phenyl]-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)N=C(c2ccccc2)O[C@H]1c1ccccc1CN=[N+]=[N-]
InChIInChI=1S/C25H22N4O3/c1-31-24(30)25(16-18-10-4-2-5-11-18)22(21-15-9-8-14-20(21)17-27-29-26)32-23(28-25)19-12-6-3-7-13-19/h2-15,22H,16-17H2,1H3/t22-,25-/m0/s1
InChIKeyVWYOKTCHVFTYLK-DHLKQENFSA-N
MW426.48 g/mol
LogP5.17
Rot. Bonds7

About methyl (4S,5S)-5-[2-(azidomethyl)phenyl]-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate

methyl (4S,5S)-5-[2-(azidomethyl)phenyl]-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate (PubChem CID 130327782) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is methyl (4S,5S)-5-[2-(azidomethyl)phenyl]-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S)-5-[2-(azidomethyl)phenyl]-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
PubChem CID130327782
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Namemethyl (4S,5S)-5-[2-(azidomethyl)phenyl]-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)N=C(c2ccccc2)O[C@H]1c1ccccc1CN=[N+]=[N-]
InChIInChI=1S/C25H22N4O3/c1-31-24(30)25(16-18-10-4-2-5-11-18)22(21-15-9-8-14-20(21)17-27-29-26)32-23(28-25)19-12-6-3-7-13-19/h2-15,22H,16-17H2,1H3/t22-,25-/m0/s1
InChIKeyVWYOKTCHVFTYLK-DHLKQENFSA-N
XLogP5.17
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 55.17
H-Bond Donors ≤ 50
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 methyl (4S,5S)-5-[2-(azidomethyl)phenyl]-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S,5S)-5-[2-(azidomethyl)phenyl]-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate (CID 130327782) is methyl (4S,5S)-5-[2-(azidomethyl)phenyl]-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S,5S)-5-[2-(azidomethyl)phenyl]-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S,5S)-5-[2-(azidomethyl)phenyl]-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate is COC(=O)[C@@]1(Cc2ccccc2)N=C(c2ccccc2)O[C@H]1c1ccccc1CN=[N+]=[N-].
What is the InChIKey of methyl (4S,5S)-5-[2-(azidomethyl)phenyl]-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate?
The InChIKey is VWYOKTCHVFTYLK-DHLKQENFSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-31-24(30)25(16-18-10-4-2-5-11-18)22(21-15-9-8-14-20(21)17-27-29-26)32-23(28-25)19-12-6-3-7-13-19/h2-15,22H,16-17H2,1H3/t22-,25-/m0/s1.
What are the key properties of methyl (4S,5S)-5-[2-(azidomethyl)phenyl]-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate?
methyl (4S,5S)-5-[2-(azidomethyl)phenyl]-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate has a molecular weight of 426.48 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-5-[2-(azidomethyl)phenyl]-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 130327782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).