tert-butyl 2,2-dioxo-4-[1-[4-(trifluoromethyl)phenyl]propyl]oxathiazolidine-3-carboxylate

C17H22F3NO5S — CID 91407034

IUPACtert-butyl 2,2-dioxo-4-[1-[4-(trifluoromethyl)phenyl]propyl]oxathiazolidine-3-carboxylate
SMILESCCC(c1ccc(C(F)(F)F)cc1)C1COS(=O)(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22F3NO5S/c1-5-13(11-6-8-12(9-7-11)17(18,19)20)14-10-25-27(23,24)21(14)15(22)26-16(2,3)4/h6-9,13-14H,5,10H2,1-4H3
InChIKeyBNHMAHRREMMHKE-UHFFFAOYSA-N
MW409.43 g/mol
LogP4.08
Rot. Bonds3

About tert-butyl 2,2-dioxo-4-[1-[4-(trifluoromethyl)phenyl]propyl]oxathiazolidine-3-carboxylate

tert-butyl 2,2-dioxo-4-[1-[4-(trifluoromethyl)phenyl]propyl]oxathiazolidine-3-carboxylate (PubChem CID 91407034) has the molecular formula C17H22F3NO5S and a molecular weight of 409.43 g/mol. Its IUPAC name is tert-butyl 2,2-dioxo-4-[1-[4-(trifluoromethyl)phenyl]propyl]oxathiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dioxo-4-[1-[4-(trifluoromethyl)phenyl]propyl]oxathiazolidine-3-carboxylate
PubChem CID91407034
Molecular FormulaC17H22F3NO5S
Molecular Weight409.43 g/mol
Exact Mass409.12
IUPAC Nametert-butyl 2,2-dioxo-4-[1-[4-(trifluoromethyl)phenyl]propyl]oxathiazolidine-3-carboxylate
SMILESCCC(c1ccc(C(F)(F)F)cc1)C1COS(=O)(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22F3NO5S/c1-5-13(11-6-8-12(9-7-11)17(18,19)20)14-10-25-27(23,24)21(14)15(22)26-16(2,3)4/h6-9,13-14H,5,10H2,1-4H3
InChIKeyBNHMAHRREMMHKE-UHFFFAOYSA-N
XLogP4.08
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(2R)-butan-2-yl]-2,2-dioxooxathiazolidine-3-carboxylate
CID 135074460
tert-butyl 2,2-dioxo-4-[3-(trifluoromethyl)phenyl]oxathiazolidine-3-carboxylate
CID 139211221
tert-butyl 2,2-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]oxathiazolidine-3-carboxylate
CID 87254282
tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxylate
CID 151071009
tert-butyl (4S)-4-[(E,1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 86673933
tert-butyl (4R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dioxooxathiazolidine-3-carboxylate
CID 170585072
tert-butyl (4S)-4-(3,4-difluorophenyl)-2,2-dioxooxathiazolidine-3-carboxylate
CID 125498249
tert-butyl (4S)-2,2-dioxo-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate
CID 87264270
tert-butyl (2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate
CID 170445601
tert-butyl 3-methyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59793643
tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 178151027
tert-butyl 2-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]acetate
CID 167541486

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dioxo-4-[1-[4-(trifluoromethyl)phenyl]propyl]oxathiazolidine-3-carboxylate?
The IUPAC name of tert-butyl 2,2-dioxo-4-[1-[4-(trifluoromethyl)phenyl]propyl]oxathiazolidine-3-carboxylate (CID 91407034) is tert-butyl 2,2-dioxo-4-[1-[4-(trifluoromethyl)phenyl]propyl]oxathiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dioxo-4-[1-[4-(trifluoromethyl)phenyl]propyl]oxathiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 2,2-dioxo-4-[1-[4-(trifluoromethyl)phenyl]propyl]oxathiazolidine-3-carboxylate is CCC(c1ccc(C(F)(F)F)cc1)C1COS(=O)(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,2-dioxo-4-[1-[4-(trifluoromethyl)phenyl]propyl]oxathiazolidine-3-carboxylate?
The InChIKey is BNHMAHRREMMHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO5S/c1-5-13(11-6-8-12(9-7-11)17(18,19)20)14-10-25-27(23,24)21(14)15(22)26-16(2,3)4/h6-9,13-14H,5,10H2,1-4H3.
What are the key properties of tert-butyl 2,2-dioxo-4-[1-[4-(trifluoromethyl)phenyl]propyl]oxathiazolidine-3-carboxylate?
tert-butyl 2,2-dioxo-4-[1-[4-(trifluoromethyl)phenyl]propyl]oxathiazolidine-3-carboxylate has a molecular weight of 409.43 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dioxo-4-[1-[4-(trifluoromethyl)phenyl]propyl]oxathiazolidine-3-carboxylate is sourced from PubChem (CID 91407034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).