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

C12H16F3N3O3S — CID 90717193

IUPACtert-butyl (4S)-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1SOC[C@@H]1Cn1cnc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3N3O3S/c1-11(2,3)21-10(19)18-8(6-20-22-18)4-17-5-9(16-7-17)12(13,14)15/h5,7-8H,4,6H2,1-3H3/t8-/m0/s1
InChIKeyCJWDVDWAZGTYIM-QMMMGPOBSA-N
MW339.34 g/mol
LogP3.10
Rot. Bonds2

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

tert-butyl (4S)-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate (PubChem CID 90717193) has the molecular formula C12H16F3N3O3S and a molecular weight of 339.34 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate
PubChem CID90717193
Molecular FormulaC12H16F3N3O3S
Molecular Weight339.34 g/mol
Exact Mass339.09
IUPAC Nametert-butyl (4S)-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1SOC[C@@H]1Cn1cnc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3N3O3S/c1-11(2,3)21-10(19)18-8(6-20-22-18)4-17-5-9(16-7-17)12(13,14)15/h5,7-8H,4,6H2,1-3H3/t8-/m0/s1
InChIKeyCJWDVDWAZGTYIM-QMMMGPOBSA-N
XLogP3.10
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate (CID 90717193) is tert-butyl (4S)-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1SOC[C@@H]1Cn1cnc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (4S)-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate?
The InChIKey is CJWDVDWAZGTYIM-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16F3N3O3S/c1-11(2,3)21-10(19)18-8(6-20-22-18)4-17-5-9(16-7-17)12(13,14)15/h5,7-8H,4,6H2,1-3H3/t8-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate?
tert-butyl (4S)-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate has a molecular weight of 339.34 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate is sourced from PubChem (CID 90717193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).