benzyl 5-tert-butyl-3-phenyl-3H-1,2-oxazole-2-carboxylate

C21H23NO3 — CID 135026865

IUPACbenzyl 5-tert-butyl-3-phenyl-3H-1,2-oxazole-2-carboxylate
SMILESCC(C)(C)C1=CC(c2ccccc2)N(C(=O)OCc2ccccc2)O1
InChIInChI=1S/C21H23NO3/c1-21(2,3)19-14-18(17-12-8-5-9-13-17)22(25-19)20(23)24-15-16-10-6-4-7-11-16/h4-14,18H,15H2,1-3H3
InChIKeyASUKMLFKWMRTII-UHFFFAOYSA-N
MW337.42 g/mol
LogP5.24
Rot. Bonds3

About benzyl 5-tert-butyl-3-phenyl-3H-1,2-oxazole-2-carboxylate

benzyl 5-tert-butyl-3-phenyl-3H-1,2-oxazole-2-carboxylate (PubChem CID 135026865) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is benzyl 5-tert-butyl-3-phenyl-3H-1,2-oxazole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-tert-butyl-3-phenyl-3H-1,2-oxazole-2-carboxylate
PubChem CID135026865
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Namebenzyl 5-tert-butyl-3-phenyl-3H-1,2-oxazole-2-carboxylate
SMILESCC(C)(C)C1=CC(c2ccccc2)N(C(=O)OCc2ccccc2)O1
InChIInChI=1S/C21H23NO3/c1-21(2,3)19-14-18(17-12-8-5-9-13-17)22(25-19)20(23)24-15-16-10-6-4-7-11-16/h4-14,18H,15H2,1-3H3
InChIKeyASUKMLFKWMRTII-UHFFFAOYSA-N
XLogP5.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.42
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-tert-butyl-3-phenyl-3H-1,2-oxazole-2-carboxylate?
The IUPAC name of benzyl 5-tert-butyl-3-phenyl-3H-1,2-oxazole-2-carboxylate (CID 135026865) is benzyl 5-tert-butyl-3-phenyl-3H-1,2-oxazole-2-carboxylate.
What is the SMILES notation for benzyl 5-tert-butyl-3-phenyl-3H-1,2-oxazole-2-carboxylate?
The canonical SMILES for benzyl 5-tert-butyl-3-phenyl-3H-1,2-oxazole-2-carboxylate is CC(C)(C)C1=CC(c2ccccc2)N(C(=O)OCc2ccccc2)O1.
What is the InChIKey of benzyl 5-tert-butyl-3-phenyl-3H-1,2-oxazole-2-carboxylate?
The InChIKey is ASUKMLFKWMRTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-21(2,3)19-14-18(17-12-8-5-9-13-17)22(25-19)20(23)24-15-16-10-6-4-7-11-16/h4-14,18H,15H2,1-3H3.
What are the key properties of benzyl 5-tert-butyl-3-phenyl-3H-1,2-oxazole-2-carboxylate?
benzyl 5-tert-butyl-3-phenyl-3H-1,2-oxazole-2-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-tert-butyl-3-phenyl-3H-1,2-oxazole-2-carboxylate is sourced from PubChem (CID 135026865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).