ethyl (4S,5R)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate

C13H12F3NO3 — CID 102504309

IUPACethyl (4S,5R)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)[C@H]1N=CO[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H12F3NO3/c1-2-19-12(18)10-11(20-7-17-10)8-3-5-9(6-4-8)13(14,15)16/h3-7,10-11H,2H2,1H3/t10-,11+/m0/s1
InChIKeyNEGMPWMEJXZICE-WDEREUQCSA-N
MW287.24 g/mol
LogP2.74
Rot. Bonds3

About ethyl (4S,5R)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate

ethyl (4S,5R)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 102504309) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is ethyl (4S,5R)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID102504309
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Nameethyl (4S,5R)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)[C@H]1N=CO[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H12F3NO3/c1-2-19-12(18)10-11(20-7-17-10)8-3-5-9(6-4-8)13(14,15)16/h3-7,10-11H,2H2,1H3/t10-,11+/m0/s1
InChIKeyNEGMPWMEJXZICE-WDEREUQCSA-N
XLogP2.74
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 5-benzyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 66206125
methyl (4R,5S)-5-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 52921124
tert-butyl (4S)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 134847680
methyl 4-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]benzoate
CID 134966815
tert-butyl (4S)-2-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxylate
CID 135054166
methyl (4S)-4-[(1S)-1-phenylprop-2-enyl]-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-4-carboxylate
CID 155931040
tert-butyl (4S,5S)-5-(2-bromophenyl)-5-(trifluoromethyl)-4H-1,3-oxazole-4-carboxylate
CID 168329559
trans-4-Methoxycarbonyl-5-phenyl-2-oxazoline
CID 11195076
4-Methoxycarbonyl-5-phenyl-2-oxazoline
CID 11615392
methyl (4S,5R)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11805844
(4S)-4-benzyl-2-[4-(trifluoromethyl)phenyl]-4H-1,3-oxazol-5-one
CID 57343105
Methyl 2-[4-(trifluoromethyl)phenyl]-1,3-oxazoline-4-carboxylate
CID 22064303

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl (4S,5R)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 102504309) is ethyl (4S,5R)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl (4S,5R)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl (4S,5R)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate is CCOC(=O)[C@H]1N=CO[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl (4S,5R)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is NEGMPWMEJXZICE-WDEREUQCSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-2-19-12(18)10-11(20-7-17-10)8-3-5-9(6-4-8)13(14,15)16/h3-7,10-11H,2H2,1H3/t10-,11+/m0/s1.
What are the key properties of ethyl (4S,5R)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
ethyl (4S,5R)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 287.24 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 102504309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).