tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]azetidine-1-carboxylate

C17H22F3NO4S — CID 59447173

IUPACtert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]azetidine-1-carboxylate
SMILESCC(C1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H22F3NO4S/c1-11(12-9-21(10-12)15(22)25-16(2,3)4)26(23,24)14-7-5-6-13(8-14)17(18,19)20/h5-8,11-12H,9-10H2,1-4H3
InChIKeyYJLOLTAKUTYQHB-UHFFFAOYSA-N
MW393.43 g/mol
LogP3.73
Rot. Bonds3

About tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]azetidine-1-carboxylate

tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]azetidine-1-carboxylate (PubChem CID 59447173) has the molecular formula C17H22F3NO4S and a molecular weight of 393.43 g/mol. Its IUPAC name is tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]azetidine-1-carboxylate
PubChem CID59447173
Molecular FormulaC17H22F3NO4S
Molecular Weight393.43 g/mol
Exact Mass393.12
IUPAC Nametert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]azetidine-1-carboxylate
SMILESCC(C1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H22F3NO4S/c1-11(12-9-21(10-12)15(22)25-16(2,3)4)26(23,24)14-7-5-6-13(8-14)17(18,19)20/h5-8,11-12H,9-10H2,1-4H3
InChIKeyYJLOLTAKUTYQHB-UHFFFAOYSA-N
XLogP3.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 4-{[3-fluoro-5-(trifluoromethyl)benzenesulfonyl]methyl}piperidine-1-carboxylate
CID 51051547
Tert-butyl 3-(2,2-difluoro-2-(phenylsulfonyl)ethyl)-4-methylpyrrolidine-1-carboxylate
CID 163297752
Tert-butyl 4-[4,4-difluoro-4-(4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate
CID 16036082
4-(2-(4-Fluorophenylsulfonyl)ethyl)-1-tert-butoxycarbonylpiperidine
CID 18374764
tert-Butyl 4-(((4-fluorophenyl)sulfonyl)methyl)piperidine-1-carboxylate
CID 18538564
Tert-butyl 4-((4-(trifluoromethyl)phenyl)sulfonyl)piperidine-1-carboxylate
CID 18538712
Tert-butyl 3-[fluoro-(4-fluorophenyl)sulfonylmethyl]azetidine-1-carboxylate
CID 21978363
Tert-butyl 3-[difluoro-(4-fluorophenyl)sulfonylmethyl]azetidine-1-carboxylate
CID 21978364
tert-Butyl 3-{[(4-fluorophenyl)sulfonyl]methyl}azetidine-1-carboxylate
CID 21978381
Tert-butyl 3-[(2,4-difluorophenyl)sulfinylmethyl]azetidine-1-carboxylate
CID 21978398
Tert-butyl 4-[(2-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 22248403
Tert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate
CID 51051546

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]azetidine-1-carboxylate (CID 59447173) is tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]azetidine-1-carboxylate is CC(C1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]azetidine-1-carboxylate?
The InChIKey is YJLOLTAKUTYQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO4S/c1-11(12-9-21(10-12)15(22)25-16(2,3)4)26(23,24)14-7-5-6-13(8-14)17(18,19)20/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]azetidine-1-carboxylate?
tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]azetidine-1-carboxylate has a molecular weight of 393.43 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]azetidine-1-carboxylate is sourced from PubChem (CID 59447173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).