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

C15H16F3NO3 — CID 138977569

IUPACtert-butyl (2S)-4-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,3-oxazole-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1N=C(c2ccc(C(F)(F)F)cc2)CO1
InChIInChI=1S/C15H16F3NO3/c1-14(2,3)22-13(20)12-19-11(8-21-12)9-4-6-10(7-5-9)15(16,17)18/h4-7,12H,8H2,1-3H3/t12-/m0/s1
InChIKeyGTPHFRAXIHKRMZ-LBPRGKRZSA-N
MW315.29 g/mol
LogP3.19
Rot. Bonds2

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

tert-butyl (2S)-4-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,3-oxazole-2-carboxylate (PubChem CID 138977569) has the molecular formula C15H16F3NO3 and a molecular weight of 315.29 g/mol. Its IUPAC name is tert-butyl (2S)-4-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,3-oxazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,3-oxazole-2-carboxylate
PubChem CID138977569
Molecular FormulaC15H16F3NO3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Nametert-butyl (2S)-4-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,3-oxazole-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1N=C(c2ccc(C(F)(F)F)cc2)CO1
InChIInChI=1S/C15H16F3NO3/c1-14(2,3)22-13(20)12-19-11(8-21-12)9-4-6-10(7-5-9)15(16,17)18/h4-7,12H,8H2,1-3H3/t12-/m0/s1
InChIKeyGTPHFRAXIHKRMZ-LBPRGKRZSA-N
XLogP3.19
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 2-acetyloxy-2-[bis[4-(trifluoromethyl)phenyl]methylideneamino]acetate
CID 10767346
5-[[4-(Trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
CID 115061692
(6R)-6-(methoxymethyl)-3,6-dimethyl-5-phenyl-3H-1,4-oxazin-2-one
CID 25177954
triethyl 4-phenyl-2H-1,3-oxazole-2,5,5-tricarboxylate
CID 15519286

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,3-oxazole-2-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,3-oxazole-2-carboxylate (CID 138977569) is tert-butyl (2S)-4-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,3-oxazole-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,3-oxazole-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,3-oxazole-2-carboxylate is CC(C)(C)OC(=O)[C@H]1N=C(c2ccc(C(F)(F)F)cc2)CO1.
What is the InChIKey of tert-butyl (2S)-4-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,3-oxazole-2-carboxylate?
The InChIKey is GTPHFRAXIHKRMZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16F3NO3/c1-14(2,3)22-13(20)12-19-11(8-21-12)9-4-6-10(7-5-9)15(16,17)18/h4-7,12H,8H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,3-oxazole-2-carboxylate?
tert-butyl (2S)-4-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,3-oxazole-2-carboxylate has a molecular weight of 315.29 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,3-oxazole-2-carboxylate is sourced from PubChem (CID 138977569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).