ethyl (5S)-3-(3-bromo-4-methylphenyl)-4,4-dimethyl-5H-1,2-oxazole-5-carboxylate

C15H18BrNO3 — CID 129411775

IUPACethyl (5S)-3-(3-bromo-4-methylphenyl)-4,4-dimethyl-5H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)[C@H]1ON=C(c2ccc(C)c(Br)c2)C1(C)C
InChIInChI=1S/C15H18BrNO3/c1-5-19-14(18)13-15(3,4)12(17-20-13)10-7-6-9(2)11(16)8-10/h6-8,13H,5H2,1-4H3/t13-/m1/s1
InChIKeyDODSXVAYLAWSNC-CYBMUJFWSA-N
MW340.22 g/mol
LogP3.45
Rot. Bonds3

About ethyl (5S)-3-(3-bromo-4-methylphenyl)-4,4-dimethyl-5H-1,2-oxazole-5-carboxylate

ethyl (5S)-3-(3-bromo-4-methylphenyl)-4,4-dimethyl-5H-1,2-oxazole-5-carboxylate (PubChem CID 129411775) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is ethyl (5S)-3-(3-bromo-4-methylphenyl)-4,4-dimethyl-5H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-3-(3-bromo-4-methylphenyl)-4,4-dimethyl-5H-1,2-oxazole-5-carboxylate
PubChem CID129411775
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Nameethyl (5S)-3-(3-bromo-4-methylphenyl)-4,4-dimethyl-5H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)[C@H]1ON=C(c2ccc(C)c(Br)c2)C1(C)C
InChIInChI=1S/C15H18BrNO3/c1-5-19-14(18)13-15(3,4)12(17-20-13)10-7-6-9(2)11(16)8-10/h6-8,13H,5H2,1-4H3/t13-/m1/s1
InChIKeyDODSXVAYLAWSNC-CYBMUJFWSA-N
XLogP3.45
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-3-(3-bromo-4-methylphenyl)-4,4-dimethyl-5H-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl (5S)-3-(3-bromo-4-methylphenyl)-4,4-dimethyl-5H-1,2-oxazole-5-carboxylate (CID 129411775) is ethyl (5S)-3-(3-bromo-4-methylphenyl)-4,4-dimethyl-5H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl (5S)-3-(3-bromo-4-methylphenyl)-4,4-dimethyl-5H-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl (5S)-3-(3-bromo-4-methylphenyl)-4,4-dimethyl-5H-1,2-oxazole-5-carboxylate is CCOC(=O)[C@H]1ON=C(c2ccc(C)c(Br)c2)C1(C)C.
What is the InChIKey of ethyl (5S)-3-(3-bromo-4-methylphenyl)-4,4-dimethyl-5H-1,2-oxazole-5-carboxylate?
The InChIKey is DODSXVAYLAWSNC-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-5-19-14(18)13-15(3,4)12(17-20-13)10-7-6-9(2)11(16)8-10/h6-8,13H,5H2,1-4H3/t13-/m1/s1.
What are the key properties of ethyl (5S)-3-(3-bromo-4-methylphenyl)-4,4-dimethyl-5H-1,2-oxazole-5-carboxylate?
ethyl (5S)-3-(3-bromo-4-methylphenyl)-4,4-dimethyl-5H-1,2-oxazole-5-carboxylate has a molecular weight of 340.22 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-3-(3-bromo-4-methylphenyl)-4,4-dimethyl-5H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 129411775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).