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

C12H16F3N3O4S — CID 67448352

IUPAC(4S)-3-tert-butyl-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidin-3-ium-3-carboxylate
SMILESCC(C)(C)[N+]1(C(=O)[O-])[C@@H](Cn2cnc(C(F)(F)F)c2)COS1=O
InChIInChI=1S/C12H16F3N3O4S/c1-11(2,3)18(10(19)20)8(6-22-23(18)21)4-17-5-9(16-7-17)12(13,14)15/h5,7-8H,4,6H2,1-3H3/t8-,18?,23?/m0/s1
InChIKeySXSJZWKDBXDQOE-IQJCMGRLSA-N
MW355.34 g/mol
LogP0.84
Rot. Bonds2

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

(4S)-3-tert-butyl-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidin-3-ium-3-carboxylate (PubChem CID 67448352) has the molecular formula C12H16F3N3O4S and a molecular weight of 355.34 g/mol. Its IUPAC name is (4S)-3-tert-butyl-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidin-3-ium-3-carboxylate.

Molecular Properties

Compound Name(4S)-3-tert-butyl-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidin-3-ium-3-carboxylate
PubChem CID67448352
Molecular FormulaC12H16F3N3O4S
Molecular Weight355.34 g/mol
Exact Mass355.08
IUPAC Name(4S)-3-tert-butyl-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidin-3-ium-3-carboxylate
SMILESCC(C)(C)[N+]1(C(=O)[O-])[C@@H](Cn2cnc(C(F)(F)F)c2)COS1=O
InChIInChI=1S/C12H16F3N3O4S/c1-11(2,3)18(10(19)20)8(6-22-23(18)21)4-17-5-9(16-7-17)12(13,14)15/h5,7-8H,4,6H2,1-3H3/t8-,18?,23?/m0/s1
InChIKeySXSJZWKDBXDQOE-IQJCMGRLSA-N
XLogP0.84
TPSA84.25 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 ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-tert-butyl-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidin-3-ium-3-carboxylate?
The IUPAC name of (4S)-3-tert-butyl-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidin-3-ium-3-carboxylate (CID 67448352) is (4S)-3-tert-butyl-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidin-3-ium-3-carboxylate.
What is the SMILES notation for (4S)-3-tert-butyl-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidin-3-ium-3-carboxylate?
The canonical SMILES for (4S)-3-tert-butyl-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidin-3-ium-3-carboxylate is CC(C)(C)[N+]1(C(=O)[O-])[C@@H](Cn2cnc(C(F)(F)F)c2)COS1=O.
What is the InChIKey of (4S)-3-tert-butyl-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidin-3-ium-3-carboxylate?
The InChIKey is SXSJZWKDBXDQOE-IQJCMGRLSA-N. The full InChI is InChI=1S/C12H16F3N3O4S/c1-11(2,3)18(10(19)20)8(6-22-23(18)21)4-17-5-9(16-7-17)12(13,14)15/h5,7-8H,4,6H2,1-3H3/t8-,18?,23?/m0/s1.
What are the key properties of (4S)-3-tert-butyl-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidin-3-ium-3-carboxylate?
(4S)-3-tert-butyl-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidin-3-ium-3-carboxylate has a molecular weight of 355.34 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-tert-butyl-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidin-3-ium-3-carboxylate is sourced from PubChem (CID 67448352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).