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

C15H16F3NO3 — CID 134847680

IUPACtert-butyl (4S)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1COC(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C15H16F3NO3/c1-14(2,3)22-13(20)11-8-21-12(19-11)9-4-6-10(7-5-9)15(16,17)18/h4-7,11H,8H2,1-3H3/t11-/m0/s1
InChIKeyTXPAUIKFTVTDAZ-NSHDSACASA-N
MW315.29 g/mol
LogP3.19
Rot. Bonds2

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

tert-butyl (4S)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 134847680) has the molecular formula C15H16F3NO3 and a molecular weight of 315.29 g/mol. Its IUPAC name is tert-butyl (4S)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID134847680
Molecular FormulaC15H16F3NO3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Nametert-butyl (4S)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1COC(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C15H16F3NO3/c1-14(2,3)22-13(20)11-8-21-12(19-11)9-4-6-10(7-5-9)15(16,17)18/h4-7,11H,8H2,1-3H3/t11-/m0/s1
InChIKeyTXPAUIKFTVTDAZ-NSHDSACASA-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

4-Methyl-2-phenyl-2-oxazoline-5-one
CID 495826
Methyl (4S,5S)-dihydro-5-methyl-2-phenyl-4-oxazolecarboxylate
CID 719711
Methyl (S)-(+)-4,5-dihydro-2-phenyl-4-oxazolecarboxylate
CID 11074512
benzyl (4S)-2-phenyl-4,5-dihydrooxazole-4-carboxylate
CID 46201142
Methyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 3609401
benzyl (4S)-2-(3-fluorophenyl)-4,5-dihydrooxazole-4-carboxylate
CID 46201210
(4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylic Acid
CID 11218129
2-Phenyl-4,5-dihydro-oxazole-4-carboxylic acid
CID 22220877
(4S,5S)-5-methyl-2-phenyl-4,5-dihydrooxazole-4-carboxylic acid
CID 46889284
benzyl (4S)-2-(p-tolyl)-4,5-dihydrooxazole-4-carboxylate
CID 46201336
2-Phenyl-2-oxazoline-4-carboxylic acid tert-butyl ester
CID 11736742
Isopropyl 2-phenyl-2-oxazoline-4-carboxylate
CID 589632

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of tert-butyl (4S)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 134847680) is tert-butyl (4S)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for tert-butyl (4S)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate is CC(C)(C)OC(=O)[C@@H]1COC(c2ccc(C(F)(F)F)cc2)=N1.
What is the InChIKey of tert-butyl (4S)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is TXPAUIKFTVTDAZ-NSHDSACASA-N. The full InChI is InChI=1S/C15H16F3NO3/c1-14(2,3)22-13(20)11-8-21-12(19-11)9-4-6-10(7-5-9)15(16,17)18/h4-7,11H,8H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (4S)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
tert-butyl (4S)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-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 (4S)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 134847680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).