tert-butyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]azetidine-1-carboxylate

C16H20F3NO3S — CID 162745738

IUPACtert-butyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCc2cccc(SC(F)(F)F)c2)C1
InChIInChI=1S/C16H20F3NO3S/c1-15(2,3)23-14(21)20-8-12(9-20)22-10-11-5-4-6-13(7-11)24-16(17,18)19/h4-7,12H,8-10H2,1-3H3
InChIKeyBUUJVAFJXDNIBM-UHFFFAOYSA-N
MW363.40 g/mol
LogP4.43
Rot. Bonds4

About tert-butyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]azetidine-1-carboxylate

tert-butyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]azetidine-1-carboxylate (PubChem CID 162745738) has the molecular formula C16H20F3NO3S and a molecular weight of 363.40 g/mol. Its IUPAC name is tert-butyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]azetidine-1-carboxylate
PubChem CID162745738
Molecular FormulaC16H20F3NO3S
Molecular Weight363.40 g/mol
Exact Mass363.11
IUPAC Nametert-butyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCc2cccc(SC(F)(F)F)c2)C1
InChIInChI=1S/C16H20F3NO3S/c1-15(2,3)23-14(21)20-8-12(9-20)22-10-11-5-4-6-13(7-11)24-16(17,18)19/h4-7,12H,8-10H2,1-3H3
InChIKeyBUUJVAFJXDNIBM-UHFFFAOYSA-N
XLogP4.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-Butyl 3-{[2-(trifluoromethyl)benzyl]oxy}azetidine-1-carboxylate
CID 57765697
tert-Butyl(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(fluoromethylthio)phenyl]-1,3-oxazolidine-3-carboxylate
CID 68719639
Tert-butyl 4-(fluoromethyl)-5-[4-(fluoromethylsulfanyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 77544023
(4R,5R)-4-Fluoromethyl-5-(4-fluoromethylsulfanyl-phenyl)-2,2-dimethyl-oxazolidine-3-carboxylic acid tert-butyl ester
CID 117662126
tert-Butyl 3-[(4-fluorobenzyl)oxy]azetidine-1-carboxylate
CID 117849124
1,1-Dimethylethyl 3-[[3-(trifluoromethyl)phenyl]methoxy]-1-azetidinecarboxylate
CID 122200025
Tert-butyl 3-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]azetidine-1-carboxylate
CID 122237839
Tert-butyl 3-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate
CID 122238596
Tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate
CID 122238669
Tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate
CID 122357437
Benzyl 3-(trifluoromethoxy)azetidine-1-carboxylate
CID 122455888
Benzyl 3-(difluoromethoxy)azetidine-1-carboxylate
CID 130881488

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]azetidine-1-carboxylate (CID 162745738) is tert-butyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(OCc2cccc(SC(F)(F)F)c2)C1.
What is the InChIKey of tert-butyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]azetidine-1-carboxylate?
The InChIKey is BUUJVAFJXDNIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO3S/c1-15(2,3)23-14(21)20-8-12(9-20)22-10-11-5-4-6-13(7-11)24-16(17,18)19/h4-7,12H,8-10H2,1-3H3.
What are the key properties of tert-butyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]azetidine-1-carboxylate?
tert-butyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]azetidine-1-carboxylate has a molecular weight of 363.40 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]azetidine-1-carboxylate is sourced from PubChem (CID 162745738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).