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

C15H18F3NO5S — CID 87254282

IUPACtert-butyl 2,2-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]oxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(Cc2cccc(C(F)(F)F)c2)COS1(=O)=O
InChIInChI=1S/C15H18F3NO5S/c1-14(2,3)24-13(20)19-12(9-23-25(19,21)22)8-10-5-4-6-11(7-10)15(16,17)18/h4-7,12H,8-9H2,1-3H3
InChIKeyGEBMPGVCEADQKR-UHFFFAOYSA-N
MW381.37 g/mol
LogP3.13
Rot. Bonds2

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

tert-butyl 2,2-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]oxathiazolidine-3-carboxylate (PubChem CID 87254282) has the molecular formula C15H18F3NO5S and a molecular weight of 381.37 g/mol. Its IUPAC name is tert-butyl 2,2-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]oxathiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]oxathiazolidine-3-carboxylate
PubChem CID87254282
Molecular FormulaC15H18F3NO5S
Molecular Weight381.37 g/mol
Exact Mass381.09
IUPAC Nametert-butyl 2,2-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]oxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(Cc2cccc(C(F)(F)F)c2)COS1(=O)=O
InChIInChI=1S/C15H18F3NO5S/c1-14(2,3)24-13(20)19-12(9-23-25(19,21)22)8-10-5-4-6-11(7-10)15(16,17)18/h4-7,12H,8-9H2,1-3H3
InChIKeyGEBMPGVCEADQKR-UHFFFAOYSA-N
XLogP3.13
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (4S)-2,2-dioxo-4-phenyl-1,2lambda6,3-oxathiazolidine-3-carboxylate
CID 11243499
(R)-tert-Butyl 4-phenyl-1,2,3-oxathiazolidine-3-carboxylate 2,2-dioxide
CID 71739311
4-Benzyl-3-methylsulfanyl-1,3-oxazolidin-2-one
CID 11992672
tert-butyl (4S,5S)-4-benzyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
CID 21967723
tert-butyl (4S)-4-benzyl-5-hydroxy-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate
CID 134906776
tert-butyl (4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate
CID 139221158
3-Lithio-4-benzyl-5,5-dimethyl-oxazolidin-2-one
CID 22593972
(4S)-4-benzyl-3,5,5-trimethyl-1,3-oxazolidin-2-one
CID 59426817
3-Boc-4-phenyl-1,2,3-oxathiazolidine 2,2-dioxide
CID 72766380
3-Boc-4-benzyl-1,2,3-oxathiazolidine 2,2-dioxide
CID 78111885
(4S)-2,2-Dioxido-4-benzyl-1,2,3-oxathiazolidine, N-BOC protected
CID 87254276
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]methyl]oxathiazolidine-3-carboxylate?
The IUPAC name of tert-butyl 2,2-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]oxathiazolidine-3-carboxylate (CID 87254282) is tert-butyl 2,2-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]oxathiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]oxathiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 2,2-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]oxathiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(Cc2cccc(C(F)(F)F)c2)COS1(=O)=O.
What is the InChIKey of tert-butyl 2,2-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]oxathiazolidine-3-carboxylate?
The InChIKey is GEBMPGVCEADQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO5S/c1-14(2,3)24-13(20)19-12(9-23-25(19,21)22)8-10-5-4-6-11(7-10)15(16,17)18/h4-7,12H,8-9H2,1-3H3.
What are the key properties of tert-butyl 2,2-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]oxathiazolidine-3-carboxylate?
tert-butyl 2,2-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]oxathiazolidine-3-carboxylate has a molecular weight of 381.37 g/mol, XLogP of 3.13, 2 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]methyl]oxathiazolidine-3-carboxylate is sourced from PubChem (CID 87254282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).