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

C12H16F3N3O4S — CID 67448350

IUPACtert-butyl (4S)-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](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/t8-,23?/m0/s1
InChIKeyVLNSTGFAFCDKJP-AXDJPCEYSA-N
MW355.34 g/mol
LogP2.12
Rot. Bonds2

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

tert-butyl (4S)-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate (PubChem CID 67448350) has the molecular formula C12H16F3N3O4S and a molecular weight of 355.34 g/mol. Its IUPAC name is tert-butyl (4S)-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate
PubChem CID67448350
Molecular FormulaC12H16F3N3O4S
Molecular Weight355.34 g/mol
Exact Mass355.08
IUPAC Nametert-butyl (4S)-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](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/t8-,23?/m0/s1
InChIKeyVLNSTGFAFCDKJP-AXDJPCEYSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate (CID 67448350) is tert-butyl (4S)-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](Cn2cnc(C(F)(F)F)c2)COS1=O.
What is the InChIKey of tert-butyl (4S)-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate?
The InChIKey is VLNSTGFAFCDKJP-AXDJPCEYSA-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/t8-,23?/m0/s1.
What are the key properties of tert-butyl (4S)-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate?
tert-butyl (4S)-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 (4S)-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate is sourced from PubChem (CID 67448350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).