tert-butyl (4S)-2-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxylate

C22H22F3NO3 — CID 135054166

IUPACtert-butyl (4S)-2-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(Cc2ccc(C(F)(F)F)cc2)COC(c2ccccc2)=N1
InChIInChI=1S/C22H22F3NO3/c1-20(2,3)29-19(27)21(13-15-9-11-17(12-10-15)22(23,24)25)14-28-18(26-21)16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3/t21-/m0/s1
InChIKeyWQESLDCRJXDKAY-NRFANRHFSA-N
MW405.42 g/mol
LogP4.81
Rot. Bonds4

About tert-butyl (4S)-2-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxylate

tert-butyl (4S)-2-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxylate (PubChem CID 135054166) has the molecular formula C22H22F3NO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is tert-butyl (4S)-2-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxylate
PubChem CID135054166
Molecular FormulaC22H22F3NO3
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Nametert-butyl (4S)-2-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(Cc2ccc(C(F)(F)F)cc2)COC(c2ccccc2)=N1
InChIInChI=1S/C22H22F3NO3/c1-20(2,3)29-19(27)21(13-15-9-11-17(12-10-15)22(23,24)25)14-28-18(26-21)16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3/t21-/m0/s1
InChIKeyWQESLDCRJXDKAY-NRFANRHFSA-N
XLogP4.81
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Methylphenyl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
CID 467563
4-Benzyl-4-methyl-2-phenyl-1,3-oxazol-5-one
CID 54091008
tert-butyl (4R)-4-[(4-fluorophenyl)methyl]-2-(2-phenylphenyl)-5H-1,3-oxazole-4-carboxylate
CID 11475955
(4R)-4-[(4-fluorophenyl)methyl]-4-methyl-2-phenyl-1,3-oxazol-5-one
CID 57407427
(4S)-4-methyl-2-phenyl-4-[(1R)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-1,3-oxazol-5-one
CID 101537590
tert-butyl (4R)-4-benzyl-2-(2-fluorophenyl)-5H-1,3-oxazole-4-carboxylate
CID 102573357
(4S)-4-[(1R)-1-(4-fluorophenyl)prop-2-enyl]-4-methyl-2-phenyl-1,3-oxazol-5-one
CID 102582088
2-Phenyl-4-benzyl-5,5-bis-(trifluoromethyl)oxazoline-4-carboxylic acid
CID 129804342
tert-butyl (4S)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 134847680
tert-butyl (4R)-4-benzyl-2-(3-fluorophenyl)-5H-1,3-oxazole-4-carboxylate
CID 135054177
tert-butyl (4R)-4-benzyl-2-(4-fluorophenyl)-5H-1,3-oxazole-4-carboxylate
CID 135054964
tert-butyl (4R)-4-[(2-fluorophenyl)methyl]-2-(2-phenylphenyl)-5H-1,3-oxazole-4-carboxylate
CID 135055056

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxylate?
The IUPAC name of tert-butyl (4S)-2-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxylate (CID 135054166) is tert-butyl (4S)-2-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxylate?
The canonical SMILES for tert-butyl (4S)-2-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxylate is CC(C)(C)OC(=O)[C@]1(Cc2ccc(C(F)(F)F)cc2)COC(c2ccccc2)=N1.
What is the InChIKey of tert-butyl (4S)-2-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxylate?
The InChIKey is WQESLDCRJXDKAY-NRFANRHFSA-N. The full InChI is InChI=1S/C22H22F3NO3/c1-20(2,3)29-19(27)21(13-15-9-11-17(12-10-15)22(23,24)25)14-28-18(26-21)16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3/t21-/m0/s1.
What are the key properties of tert-butyl (4S)-2-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxylate?
tert-butyl (4S)-2-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxylate has a molecular weight of 405.42 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 135054166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).