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

C14H16F3NO5S — CID 139211221

IUPACtert-butyl 2,2-dioxo-4-[3-(trifluoromethyl)phenyl]oxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2cccc(C(F)(F)F)c2)COS1(=O)=O
InChIInChI=1S/C14H16F3NO5S/c1-13(2,3)23-12(19)18-11(8-22-24(18,20)21)9-5-4-6-10(7-9)14(15,16)17/h4-7,11H,8H2,1-3H3
InChIKeyXMMLCGSWFIUFKX-UHFFFAOYSA-N
MW367.35 g/mol
LogP3.26
Rot. Bonds1

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

tert-butyl 2,2-dioxo-4-[3-(trifluoromethyl)phenyl]oxathiazolidine-3-carboxylate (PubChem CID 139211221) has the molecular formula C14H16F3NO5S and a molecular weight of 367.35 g/mol. Its IUPAC name is tert-butyl 2,2-dioxo-4-[3-(trifluoromethyl)phenyl]oxathiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dioxo-4-[3-(trifluoromethyl)phenyl]oxathiazolidine-3-carboxylate
PubChem CID139211221
Molecular FormulaC14H16F3NO5S
Molecular Weight367.35 g/mol
Exact Mass367.07
IUPAC Nametert-butyl 2,2-dioxo-4-[3-(trifluoromethyl)phenyl]oxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2cccc(C(F)(F)F)c2)COS1(=O)=O
InChIInChI=1S/C14H16F3NO5S/c1-13(2,3)23-12(19)18-11(8-22-24(18,20)21)9-5-4-6-10(7-9)14(15,16)17/h4-7,11H,8H2,1-3H3
InChIKeyXMMLCGSWFIUFKX-UHFFFAOYSA-N
XLogP3.26
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (4S)-4-(3,4-difluorophenyl)-2,2-dioxooxathiazolidine-3-carboxylate
CID 125498249
tert-butyl 2,2-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]oxathiazolidine-3-carboxylate
CID 87254282
methyl (4S)-2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate
CID 101166881
tert-butyl 2,2-dioxo-4-[1-[4-(trifluoromethyl)phenyl]propyl]oxathiazolidine-3-carboxylate
CID 91407034
tert-butyl (3R,5S)-3-amino-5-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 99943714
tert-butyl (3S,4R)-3-amino-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 39872224
tert-butyl 2-oxo-3-[3-(trifluoromethyl)phenyl]-3H-indole-1-carboxylate
CID 164672807
tert-butyl (4S)-4-[(3-chlorophenyl)methyl]-2,2-dioxooxathiazolidine-3-carboxylate
CID 87254310
tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 156760411
tert-butyl (4R)-4-(3-bromophenyl)-2-oxooxathiazolidine-3-carboxylate
CID 167386572
tert-butyl 3-(3-fluorophenyl)-1,2-oxazolidine-2-carboxylate
CID 129188867
tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 50905469

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dioxo-4-[3-(trifluoromethyl)phenyl]oxathiazolidine-3-carboxylate?
The IUPAC name of tert-butyl 2,2-dioxo-4-[3-(trifluoromethyl)phenyl]oxathiazolidine-3-carboxylate (CID 139211221) is tert-butyl 2,2-dioxo-4-[3-(trifluoromethyl)phenyl]oxathiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dioxo-4-[3-(trifluoromethyl)phenyl]oxathiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 2,2-dioxo-4-[3-(trifluoromethyl)phenyl]oxathiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(c2cccc(C(F)(F)F)c2)COS1(=O)=O.
What is the InChIKey of tert-butyl 2,2-dioxo-4-[3-(trifluoromethyl)phenyl]oxathiazolidine-3-carboxylate?
The InChIKey is XMMLCGSWFIUFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO5S/c1-13(2,3)23-12(19)18-11(8-22-24(18,20)21)9-5-4-6-10(7-9)14(15,16)17/h4-7,11H,8H2,1-3H3.
What are the key properties of tert-butyl 2,2-dioxo-4-[3-(trifluoromethyl)phenyl]oxathiazolidine-3-carboxylate?
tert-butyl 2,2-dioxo-4-[3-(trifluoromethyl)phenyl]oxathiazolidine-3-carboxylate has a molecular weight of 367.35 g/mol, XLogP of 3.26, 1 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-[3-(trifluoromethyl)phenyl]oxathiazolidine-3-carboxylate is sourced from PubChem (CID 139211221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).