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

C16H20BrNO3 — CID 134952290

IUPACtert-butyl (4R,5S)-5-(4-bromophenyl)-5-ethyl-4H-1,3-oxazole-4-carboxylate
SMILESCC[C@@]1(c2ccc(Br)cc2)OC=N[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C16H20BrNO3/c1-5-16(11-6-8-12(17)9-7-11)13(18-10-20-16)14(19)21-15(2,3)4/h6-10,13H,5H2,1-4H3/t13-,16-/m0/s1
InChIKeyFKDDJMJNBNLXLO-BBRMVZONSA-N
MW354.24 g/mol
LogP3.82
Rot. Bonds3

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

tert-butyl (4R,5S)-5-(4-bromophenyl)-5-ethyl-4H-1,3-oxazole-4-carboxylate (PubChem CID 134952290) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is tert-butyl (4R,5S)-5-(4-bromophenyl)-5-ethyl-4H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5S)-5-(4-bromophenyl)-5-ethyl-4H-1,3-oxazole-4-carboxylate
PubChem CID134952290
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Nametert-butyl (4R,5S)-5-(4-bromophenyl)-5-ethyl-4H-1,3-oxazole-4-carboxylate
SMILESCC[C@@]1(c2ccc(Br)cc2)OC=N[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C16H20BrNO3/c1-5-16(11-6-8-12(17)9-7-11)13(18-10-20-16)14(19)21-15(2,3)4/h6-10,13H,5H2,1-4H3/t13-,16-/m0/s1
InChIKeyFKDDJMJNBNLXLO-BBRMVZONSA-N
XLogP3.82
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.82
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-ethyl-4H-1,3-oxazole-4-carboxylate?
The IUPAC name of tert-butyl (4R,5S)-5-(4-bromophenyl)-5-ethyl-4H-1,3-oxazole-4-carboxylate (CID 134952290) is tert-butyl (4R,5S)-5-(4-bromophenyl)-5-ethyl-4H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for tert-butyl (4R,5S)-5-(4-bromophenyl)-5-ethyl-4H-1,3-oxazole-4-carboxylate?
The canonical SMILES for tert-butyl (4R,5S)-5-(4-bromophenyl)-5-ethyl-4H-1,3-oxazole-4-carboxylate is CC[C@@]1(c2ccc(Br)cc2)OC=N[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R,5S)-5-(4-bromophenyl)-5-ethyl-4H-1,3-oxazole-4-carboxylate?
The InChIKey is FKDDJMJNBNLXLO-BBRMVZONSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-5-16(11-6-8-12(17)9-7-11)13(18-10-20-16)14(19)21-15(2,3)4/h6-10,13H,5H2,1-4H3/t13-,16-/m0/s1.
What are the key properties of tert-butyl (4R,5S)-5-(4-bromophenyl)-5-ethyl-4H-1,3-oxazole-4-carboxylate?
tert-butyl (4R,5S)-5-(4-bromophenyl)-5-ethyl-4H-1,3-oxazole-4-carboxylate has a molecular weight of 354.24 g/mol, XLogP of 3.82, 3 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-ethyl-4H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 134952290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).