tert-butyl (4R,5S)-5-(4-bromophenyl)-5-methyl-4H-1,3-oxazole-4-carboxylate

C15H18BrNO3 — CID 132552426

IUPACtert-butyl (4R,5S)-5-(4-bromophenyl)-5-methyl-4H-1,3-oxazole-4-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1N=CO[C@@]1(C)c1ccc(Br)cc1
InChIInChI=1S/C15H18BrNO3/c1-14(2,3)20-13(18)12-15(4,19-9-17-12)10-5-7-11(16)8-6-10/h5-9,12H,1-4H3/t12-,15-/m0/s1
InChIKeyNYFBLYVVRWKMHG-WFASDCNBSA-N
MW340.22 g/mol
LogP3.43
Rot. Bonds2

About tert-butyl (4R,5S)-5-(4-bromophenyl)-5-methyl-4H-1,3-oxazole-4-carboxylate

tert-butyl (4R,5S)-5-(4-bromophenyl)-5-methyl-4H-1,3-oxazole-4-carboxylate (PubChem CID 132552426) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is tert-butyl (4R,5S)-5-(4-bromophenyl)-5-methyl-4H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5S)-5-(4-bromophenyl)-5-methyl-4H-1,3-oxazole-4-carboxylate
PubChem CID132552426
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Nametert-butyl (4R,5S)-5-(4-bromophenyl)-5-methyl-4H-1,3-oxazole-4-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1N=CO[C@@]1(C)c1ccc(Br)cc1
InChIInChI=1S/C15H18BrNO3/c1-14(2,3)20-13(18)12-15(4,19-9-17-12)10-5-7-11(16)8-6-10/h5-9,12H,1-4H3/t12-,15-/m0/s1
InChIKeyNYFBLYVVRWKMHG-WFASDCNBSA-N
XLogP3.43
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5S)-5-(4-bromophenyl)-5-methyl-4H-1,3-oxazole-4-carboxylate?
The IUPAC name of tert-butyl (4R,5S)-5-(4-bromophenyl)-5-methyl-4H-1,3-oxazole-4-carboxylate (CID 132552426) is tert-butyl (4R,5S)-5-(4-bromophenyl)-5-methyl-4H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for tert-butyl (4R,5S)-5-(4-bromophenyl)-5-methyl-4H-1,3-oxazole-4-carboxylate?
The canonical SMILES for tert-butyl (4R,5S)-5-(4-bromophenyl)-5-methyl-4H-1,3-oxazole-4-carboxylate is CC(C)(C)OC(=O)[C@@H]1N=CO[C@@]1(C)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl (4R,5S)-5-(4-bromophenyl)-5-methyl-4H-1,3-oxazole-4-carboxylate?
The InChIKey is NYFBLYVVRWKMHG-WFASDCNBSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-14(2,3)20-13(18)12-15(4,19-9-17-12)10-5-7-11(16)8-6-10/h5-9,12H,1-4H3/t12-,15-/m0/s1.
What are the key properties of tert-butyl (4R,5S)-5-(4-bromophenyl)-5-methyl-4H-1,3-oxazole-4-carboxylate?
tert-butyl (4R,5S)-5-(4-bromophenyl)-5-methyl-4H-1,3-oxazole-4-carboxylate has a molecular weight of 340.22 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5S)-5-(4-bromophenyl)-5-methyl-4H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 132552426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).