tert-butyl 3-[[2-fluoro-4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate

C22H25F2NO5S — CID 142712725

IUPACtert-butyl 3-[[2-fluoro-4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3F)cc2F)C1
InChIInChI=1S/C22H25F2NO5S/c1-22(2,3)30-21(26)25-11-14(12-25)13-29-20-8-5-15(9-19(20)24)17-7-6-16(10-18(17)23)31(4,27)28/h5-10,14H,11-13H2,1-4H3
InChIKeyWNZWCMYWWFQIJQ-UHFFFAOYSA-N
MW453.51 g/mol
LogP4.28
Rot. Bonds5

About tert-butyl 3-[[2-fluoro-4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate

tert-butyl 3-[[2-fluoro-4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate (PubChem CID 142712725) has the molecular formula C22H25F2NO5S and a molecular weight of 453.51 g/mol. Its IUPAC name is tert-butyl 3-[[2-fluoro-4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-fluoro-4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate
PubChem CID142712725
Molecular FormulaC22H25F2NO5S
Molecular Weight453.51 g/mol
Exact Mass453.14
IUPAC Nametert-butyl 3-[[2-fluoro-4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3F)cc2F)C1
InChIInChI=1S/C22H25F2NO5S/c1-22(2,3)30-21(26)25-11-14(12-25)13-29-20-8-5-15(9-19(20)24)17-7-6-16(10-18(17)23)31(4,27)28/h5-10,14H,11-13H2,1-4H3
InChIKeyWNZWCMYWWFQIJQ-UHFFFAOYSA-N
XLogP4.28
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24993711
1-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-2-methylpropan-1-one
CID 142712788
tert-butyl 4-[[3-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24994032
tert-butyl 3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate;2,2,2-trifluoroethyl trifluoromethanesulfonate
CID 160984609
tert-butyl 3-[(4-bromo-3,5-difluorophenoxy)methyl]azetidine-1-carboxylate
CID 142712797
tert-butyl 4-[[2-fluoro-4-[(4-methylphenyl)sulfonylamino]phenoxy]methyl]piperidine-1-carboxylate
CID 169372479
tert-butyl 3-[(2-bromo-4-iodophenoxy)methyl]azetidine-1-carboxylate
CID 165412323
tert-butyl 3-[[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]azetidine-1-carboxylate
CID 118110910
tert-butyl 3-[[3-(2-bromophenyl)phenoxy]methyl]azetidine-1-carboxylate
CID 166449836
tert-butyl 3-[(3-bromo-4-methoxyphenoxy)methyl]azetidine-1-carboxylate
CID 155798187
tert-butyl 3-[(4-amino-2-bromo-6-fluorophenoxy)methyl]azetidine-1-carboxylate
CID 138985880
tert-butyl 3-[(2-amino-6-fluorophenoxy)methyl]azetidine-1-carboxylate
CID 155289011

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-fluoro-4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-fluoro-4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate (CID 142712725) is tert-butyl 3-[[2-fluoro-4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-fluoro-4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-fluoro-4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3F)cc2F)C1.
What is the InChIKey of tert-butyl 3-[[2-fluoro-4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate?
The InChIKey is WNZWCMYWWFQIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO5S/c1-22(2,3)30-21(26)25-11-14(12-25)13-29-20-8-5-15(9-19(20)24)17-7-6-16(10-18(17)23)31(4,27)28/h5-10,14H,11-13H2,1-4H3.
What are the key properties of tert-butyl 3-[[2-fluoro-4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[2-fluoro-4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate has a molecular weight of 453.51 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-fluoro-4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 142712725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).