tert-butyl 2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate

C12H16F3N3O4S — CID 77293842

IUPACtert-butyl 2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(Cn2cnc(C(F)(F)F)c2)COS1=O
InChIInChI=1S/C12H16F3N3O4S/c1-11(2,3)22-10(19)18-8(6-21-23(18)20)4-17-5-9(16-7-17)12(13,14)15/h5,7-8H,4,6H2,1-3H3
InChIKeyVLNSTGFAFCDKJP-UHFFFAOYSA-N
MW355.34 g/mol
LogP2.12
Rot. Bonds2

About tert-butyl 2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate

tert-butyl 2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate (PubChem CID 77293842) has the molecular formula C12H16F3N3O4S and a molecular weight of 355.34 g/mol. Its IUPAC name is tert-butyl 2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate
PubChem CID77293842
Molecular FormulaC12H16F3N3O4S
Molecular Weight355.34 g/mol
Exact Mass355.08
IUPAC Nametert-butyl 2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(Cn2cnc(C(F)(F)F)c2)COS1=O
InChIInChI=1S/C12H16F3N3O4S/c1-11(2,3)22-10(19)18-8(6-21-23(18)20)4-17-5-9(16-7-17)12(13,14)15/h5,7-8H,4,6H2,1-3H3
InChIKeyVLNSTGFAFCDKJP-UHFFFAOYSA-N
XLogP2.12
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(5-Methylimidazol-1-yl)but-2-ynyl]-1,3-oxazolidin-2-one
CID 15065572
(S)-tert-butyl 1-hydroxy-3-(4-(trifluoromethyl)-1H-imidazol-1-yl)propan-2-ylcarbamate
CID 58488254
tert-butyl (4S)-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-1,3-oxazolidine-3-carboxylate
CID 58488262
tert-butyl N-[1-hydroxy-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate
CID 67447258
tert-butyl (4S)-4-((4-(trifluoromethyl)-1H-imidazol-1-yl)methyl)-1,2,3-oxathiazolidine-3-carboxylate 2-oxide
CID 67448350
(4S)-3-tert-butyl-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidin-3-ium-3-carboxylate
CID 67448352
(4S)-4-tert-butyl-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylic acid
CID 67448354
Tert-butyl 4-(trifluoromethyl)-1H-imidazole-1-carboxylate
CID 72218446
tert-butyl (4S)-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate
CID 90717193
tert-butyl N-[1-hydroxy-1-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate
CID 90758517
Methyl 2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate
CID 91598721
tert-butyl N-[3-[4-(trifluoromethyl)imidazol-1-yl]propoxysulfinyl]carbamate
CID 144028879

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate?
The IUPAC name of tert-butyl 2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate (CID 77293842) is tert-butyl 2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(Cn2cnc(C(F)(F)F)c2)COS1=O.
What is the InChIKey of tert-butyl 2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate?
The InChIKey is VLNSTGFAFCDKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O4S/c1-11(2,3)22-10(19)18-8(6-21-23(18)20)4-17-5-9(16-7-17)12(13,14)15/h5,7-8H,4,6H2,1-3H3.
What are the key properties of tert-butyl 2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate?
tert-butyl 2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate has a molecular weight of 355.34 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate is sourced from PubChem (CID 77293842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).