ethyl (4S,5R)-4-hydroxy-2-(4-methoxyphenyl)-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate

C14H14F3NO5 — CID 139092140

IUPACethyl (4S,5R)-4-hydroxy-2-(4-methoxyphenyl)-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)[C@@H]1OC(c2ccc(OC)cc2)=N[C@@]1(O)C(F)(F)F
InChIInChI=1S/C14H14F3NO5/c1-3-22-12(19)10-13(20,14(15,16)17)18-11(23-10)8-4-6-9(21-2)7-5-8/h4-7,10,20H,3H2,1-2H3/t10-,13-/m0/s1
InChIKeyOFNDMWAZERKWCU-GWCFXTLKSA-N
MW333.26 g/mol
LogP1.65
Rot. Bonds4

About ethyl (4S,5R)-4-hydroxy-2-(4-methoxyphenyl)-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate

ethyl (4S,5R)-4-hydroxy-2-(4-methoxyphenyl)-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate (PubChem CID 139092140) has the molecular formula C14H14F3NO5 and a molecular weight of 333.26 g/mol. Its IUPAC name is ethyl (4S,5R)-4-hydroxy-2-(4-methoxyphenyl)-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R)-4-hydroxy-2-(4-methoxyphenyl)-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate
PubChem CID139092140
Molecular FormulaC14H14F3NO5
Molecular Weight333.26 g/mol
Exact Mass333.08
IUPAC Nameethyl (4S,5R)-4-hydroxy-2-(4-methoxyphenyl)-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)[C@@H]1OC(c2ccc(OC)cc2)=N[C@@]1(O)C(F)(F)F
InChIInChI=1S/C14H14F3NO5/c1-3-22-12(19)10-13(20,14(15,16)17)18-11(23-10)8-4-6-9(21-2)7-5-8/h4-7,10,20H,3H2,1-2H3/t10-,13-/m0/s1
InChIKeyOFNDMWAZERKWCU-GWCFXTLKSA-N
XLogP1.65
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-4-hydroxy-2-(4-methoxyphenyl)-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl (4S,5R)-4-hydroxy-2-(4-methoxyphenyl)-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate (CID 139092140) is ethyl (4S,5R)-4-hydroxy-2-(4-methoxyphenyl)-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl (4S,5R)-4-hydroxy-2-(4-methoxyphenyl)-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl (4S,5R)-4-hydroxy-2-(4-methoxyphenyl)-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate is CCOC(=O)[C@@H]1OC(c2ccc(OC)cc2)=N[C@@]1(O)C(F)(F)F.
What is the InChIKey of ethyl (4S,5R)-4-hydroxy-2-(4-methoxyphenyl)-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate?
The InChIKey is OFNDMWAZERKWCU-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H14F3NO5/c1-3-22-12(19)10-13(20,14(15,16)17)18-11(23-10)8-4-6-9(21-2)7-5-8/h4-7,10,20H,3H2,1-2H3/t10-,13-/m0/s1.
What are the key properties of ethyl (4S,5R)-4-hydroxy-2-(4-methoxyphenyl)-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate?
ethyl (4S,5R)-4-hydroxy-2-(4-methoxyphenyl)-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate has a molecular weight of 333.26 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-4-hydroxy-2-(4-methoxyphenyl)-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 139092140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).