tert-butyl (4S)-2,2-dioxo-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate

C14H17F3N2O5S — CID 87264270

IUPACtert-butyl (4S)-2,2-dioxo-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](Cc2ccc(C(F)(F)F)nc2)COS1(=O)=O
InChIInChI=1S/C14H17F3N2O5S/c1-13(2,3)24-12(20)19-10(8-23-25(19,21)22)6-9-4-5-11(18-7-9)14(15,16)17/h4-5,7,10H,6,8H2,1-3H3/t10-/m0/s1
InChIKeyMLJYBRDUFPZQFC-JTQLQIEISA-N
MW382.36 g/mol
LogP2.52
Rot. Bonds2

About tert-butyl (4S)-2,2-dioxo-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate

tert-butyl (4S)-2,2-dioxo-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate (PubChem CID 87264270) has the molecular formula C14H17F3N2O5S and a molecular weight of 382.36 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dioxo-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dioxo-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate
PubChem CID87264270
Molecular FormulaC14H17F3N2O5S
Molecular Weight382.36 g/mol
Exact Mass382.08
IUPAC Nametert-butyl (4S)-2,2-dioxo-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](Cc2ccc(C(F)(F)F)nc2)COS1(=O)=O
InChIInChI=1S/C14H17F3N2O5S/c1-13(2,3)24-12(20)19-10(8-23-25(19,21)22)6-9-4-5-11(18-7-9)14(15,16)17/h4-5,7,10H,6,8H2,1-3H3/t10-/m0/s1
InChIKeyMLJYBRDUFPZQFC-JTQLQIEISA-N
XLogP2.52
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dioxo-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dioxo-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate (CID 87264270) is tert-butyl (4S)-2,2-dioxo-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dioxo-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dioxo-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](Cc2ccc(C(F)(F)F)nc2)COS1(=O)=O.
What is the InChIKey of tert-butyl (4S)-2,2-dioxo-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate?
The InChIKey is MLJYBRDUFPZQFC-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17F3N2O5S/c1-13(2,3)24-12(20)19-10(8-23-25(19,21)22)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)-2,2-dioxo-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate?
tert-butyl (4S)-2,2-dioxo-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate has a molecular weight of 382.36 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2,2-dioxo-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate is sourced from PubChem (CID 87264270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).