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

C13H15NO4 — CID 162669040

IUPACethyl (4R,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)[C@@H]1N=C(c2ccccc2O)O[C@@H]1C
InChIInChI=1S/C13H15NO4/c1-3-17-13(16)11-8(2)18-12(14-11)9-6-4-5-7-10(9)15/h4-8,11,15H,3H2,1-2H3/t8-,11-/m1/s1
InChIKeyXNYKIIXWBZUVOY-LDYMZIIASA-N
MW249.27 g/mol
LogP1.49
Rot. Bonds3

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

ethyl (4R,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 162669040) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl (4R,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID162669040
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Nameethyl (4R,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)[C@@H]1N=C(c2ccccc2O)O[C@@H]1C
InChIInChI=1S/C13H15NO4/c1-3-17-13(16)11-8(2)18-12(14-11)9-6-4-5-7-10(9)15/h4-8,11,15H,3H2,1-2H3/t8-,11-/m1/s1
InChIKeyXNYKIIXWBZUVOY-LDYMZIIASA-N
XLogP1.49
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl (4S,5S)-dihydro-5-methyl-2-phenyl-4-oxazolecarboxylate
CID 719711
Nocazoline A
CID 136099212
2-(4',4'-Dimethyl-3',4'-dihydrooxazol-2'-yl)phenol
CID 3074828
Spoxazomicin D
CID 137634031
Methyl 2-(2-hydroxyphenyl)-4,5-dihydrooxazole-4-carboxylate
CID 135531471
Methyl-2-(2'-hydroxyphenyl)-2-oxazoline-
CID 135623861
2-(4,5-Dihydro-1,3-oxazol-2-yl)phenol
CID 346894
ethyl (4R,5R)-2-(4-chloro-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 162647002
N-(2-hydroxybenzylidene)valine
CID 364251
Salicylidenevaline
CID 3246360
(4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylic Acid
CID 11218129
(S)-Methyl 2-[2-(Benzyloxy)phenyl]-2-oxazoline-4-carboxylate
CID 12017185

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl (4R,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 162669040) is ethyl (4R,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl (4R,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate is CCOC(=O)[C@@H]1N=C(c2ccccc2O)O[C@@H]1C.
What is the InChIKey of ethyl (4R,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is XNYKIIXWBZUVOY-LDYMZIIASA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-17-13(16)11-8(2)18-12(14-11)9-6-4-5-7-10(9)15/h4-8,11,15H,3H2,1-2H3/t8-,11-/m1/s1.
What are the key properties of ethyl (4R,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
ethyl (4R,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 1.49, 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-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 162669040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).