tert-butyl (4S)-4-(3,4-difluorophenyl)-2,2-dioxooxathiazolidine-3-carboxylate

C13H15F2NO5S — CID 125498249

IUPACtert-butyl (4S)-4-(3,4-difluorophenyl)-2,2-dioxooxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](c2ccc(F)c(F)c2)COS1(=O)=O
InChIInChI=1S/C13H15F2NO5S/c1-13(2,3)21-12(17)16-11(7-20-22(16,18)19)8-4-5-9(14)10(15)6-8/h4-6,11H,7H2,1-3H3/t11-/m1/s1
InChIKeyUOTBKNZYFGBINX-LLVKDONJSA-N
MW335.33 g/mol
LogP2.52
Rot. Bonds1

About tert-butyl (4S)-4-(3,4-difluorophenyl)-2,2-dioxooxathiazolidine-3-carboxylate

tert-butyl (4S)-4-(3,4-difluorophenyl)-2,2-dioxooxathiazolidine-3-carboxylate (PubChem CID 125498249) has the molecular formula C13H15F2NO5S and a molecular weight of 335.33 g/mol. Its IUPAC name is tert-butyl (4S)-4-(3,4-difluorophenyl)-2,2-dioxooxathiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(3,4-difluorophenyl)-2,2-dioxooxathiazolidine-3-carboxylate
PubChem CID125498249
Molecular FormulaC13H15F2NO5S
Molecular Weight335.33 g/mol
Exact Mass335.06
IUPAC Nametert-butyl (4S)-4-(3,4-difluorophenyl)-2,2-dioxooxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](c2ccc(F)c(F)c2)COS1(=O)=O
InChIInChI=1S/C13H15F2NO5S/c1-13(2,3)21-12(17)16-11(7-20-22(16,18)19)8-4-5-9(14)10(15)6-8/h4-6,11H,7H2,1-3H3/t11-/m1/s1
InChIKeyUOTBKNZYFGBINX-LLVKDONJSA-N
XLogP2.52
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2,2-dioxo-4-[3-(trifluoromethyl)phenyl]oxathiazolidine-3-carboxylate
CID 139211221
(2S,5R)-5-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 150519023
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3,4-difluorophenyl)pyrrolidine-1,2-dicarboxylate
CID 67372399
tert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 138716386
methyl (4S)-2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate
CID 101166881
(3R,4S,6S)-4-(3,4-difluorophenyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 66724234
tert-butyl 2,2-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]oxathiazolidine-3-carboxylate
CID 87254282
tert-butyl 4-(3,4-difluorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 54596037
tert-butyl (4S)-4-(4-chloro-3-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 138552439
tert-butyl (4S)-4-[(3-chlorophenyl)methyl]-2,2-dioxooxathiazolidine-3-carboxylate
CID 87254310
tert-butyl (4S)-4-(3-bromo-4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 138552116
tert-butyl 2,2-dioxo-4-[1-[4-(trifluoromethyl)phenyl]propyl]oxathiazolidine-3-carboxylate
CID 91407034

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(3,4-difluorophenyl)-2,2-dioxooxathiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(3,4-difluorophenyl)-2,2-dioxooxathiazolidine-3-carboxylate (CID 125498249) is tert-butyl (4S)-4-(3,4-difluorophenyl)-2,2-dioxooxathiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(3,4-difluorophenyl)-2,2-dioxooxathiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(3,4-difluorophenyl)-2,2-dioxooxathiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](c2ccc(F)c(F)c2)COS1(=O)=O.
What is the InChIKey of tert-butyl (4S)-4-(3,4-difluorophenyl)-2,2-dioxooxathiazolidine-3-carboxylate?
The InChIKey is UOTBKNZYFGBINX-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15F2NO5S/c1-13(2,3)21-12(17)16-11(7-20-22(16,18)19)8-4-5-9(14)10(15)6-8/h4-6,11H,7H2,1-3H3/t11-/m1/s1.
What are the key properties of tert-butyl (4S)-4-(3,4-difluorophenyl)-2,2-dioxooxathiazolidine-3-carboxylate?
tert-butyl (4S)-4-(3,4-difluorophenyl)-2,2-dioxooxathiazolidine-3-carboxylate has a molecular weight of 335.33 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(3,4-difluorophenyl)-2,2-dioxooxathiazolidine-3-carboxylate is sourced from PubChem (CID 125498249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).