tert-butyl (4S)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate

C14H17F3N2O3S — CID 91361421

IUPACtert-butyl (4S)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1SOC[C@@H]1Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C14H17F3N2O3S/c1-13(2,3)22-12(20)19-10(8-21-23-19)6-9-4-5-11(18-7-9)14(15,16)17/h4-5,7,10H,6,8H2,1-3H3/t10-/m0/s1
InChIKeyNNGLBWKPVYCCQB-JTQLQIEISA-N
MW350.36 g/mol
LogP3.84
Rot. Bonds2

About tert-butyl (4S)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate

tert-butyl (4S)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate (PubChem CID 91361421) has the molecular formula C14H17F3N2O3S and a molecular weight of 350.36 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate
PubChem CID91361421
Molecular FormulaC14H17F3N2O3S
Molecular Weight350.36 g/mol
Exact Mass350.09
IUPAC Nametert-butyl (4S)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1SOC[C@@H]1Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C14H17F3N2O3S/c1-13(2,3)22-12(20)19-10(8-21-23-19)6-9-4-5-11(18-7-9)14(15,16)17/h4-5,7,10H,6,8H2,1-3H3/t10-/m0/s1
InChIKeyNNGLBWKPVYCCQB-JTQLQIEISA-N
XLogP3.84
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate (CID 91361421) is tert-butyl (4S)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1SOC[C@@H]1Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of tert-butyl (4S)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate?
The InChIKey is NNGLBWKPVYCCQB-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17F3N2O3S/c1-13(2,3)22-12(20)19-10(8-21-23-19)6-9-4-5-11(18-7-9)14(15,16)17/h4-5,7,10H,6,8H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate?
tert-butyl (4S)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate has a molecular weight of 350.36 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate is sourced from PubChem (CID 91361421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).