ethyl (4R,5R)-2-(5-bromo-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate

C13H14BrNO4 — CID 162655675

IUPACethyl (4R,5R)-2-(5-bromo-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)[C@@H]1N=C(c2cc(Br)ccc2O)O[C@@H]1C
InChIInChI=1S/C13H14BrNO4/c1-3-18-13(17)11-7(2)19-12(15-11)9-6-8(14)4-5-10(9)16/h4-7,11,16H,3H2,1-2H3/t7-,11-/m1/s1
InChIKeyNOLFUWMTDDVNCF-RDDDGLTNSA-N
MW328.16 g/mol
LogP2.25
Rot. Bonds3

About ethyl (4R,5R)-2-(5-bromo-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate

ethyl (4R,5R)-2-(5-bromo-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 162655675) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is ethyl (4R,5R)-2-(5-bromo-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-2-(5-bromo-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID162655675
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Nameethyl (4R,5R)-2-(5-bromo-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)[C@@H]1N=C(c2cc(Br)ccc2O)O[C@@H]1C
InChIInChI=1S/C13H14BrNO4/c1-3-18-13(17)11-7(2)19-12(15-11)9-6-8(14)4-5-10(9)16/h4-7,11,16H,3H2,1-2H3/t7-,11-/m1/s1
InChIKeyNOLFUWMTDDVNCF-RDDDGLTNSA-N
XLogP2.25
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (4R,5R)-2-(5-bromo-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate with MolForge

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Related Compounds

Methyl 2-(2-hydroxyphenyl)-4,5-dihydrooxazole-4-carboxylate
CID 135531471
Methyl-2-(2'-hydroxyphenyl)-2-oxazoline-
CID 135623861
(S)-2-(2-hydroxyphenyl)-4,5-dihydrooxazole-4-carboxylic acid
CID 135474612
Vulnibactin 2
CID 136444984
methyl (4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 137147482
ethyl (4R,5R)-2-(4-bromo-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 162646568
ethyl (4R,5R)-2-(5-fluoro-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 162651364
ethyl (4R,5R)-2-(2-hydroxy-4-iodophenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 162655554
ethyl (4R,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 162669040
ethyl (4R,5R)-2-(2-hydroxy-5-iodophenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 162671308
Diethyl 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanedioate
CID 164687243
Ethyl 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]acetate
CID 4863484

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-2-(5-bromo-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl (4R,5R)-2-(5-bromo-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 162655675) is ethyl (4R,5R)-2-(5-bromo-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-2-(5-bromo-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl (4R,5R)-2-(5-bromo-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate is CCOC(=O)[C@@H]1N=C(c2cc(Br)ccc2O)O[C@@H]1C.
What is the InChIKey of ethyl (4R,5R)-2-(5-bromo-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is NOLFUWMTDDVNCF-RDDDGLTNSA-N. The full InChI is InChI=1S/C13H14BrNO4/c1-3-18-13(17)11-7(2)19-12(15-11)9-6-8(14)4-5-10(9)16/h4-7,11,16H,3H2,1-2H3/t7-,11-/m1/s1.
What are the key properties of ethyl (4R,5R)-2-(5-bromo-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
ethyl (4R,5R)-2-(5-bromo-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 328.16 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-2-(5-bromo-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 162655675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).