tert-butyl 3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate;2,2,2-trifluoroethyl trifluoromethanesulfonate

C25H29F6NO8S2 — CID 160984609

IUPACtert-butyl 3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate;2,2,2-trifluoroethyl trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N1CC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)C1.O=S(=O)(OCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H27NO5S.C3H2F6O3S/c1-22(2,3)28-21(24)23-13-16(14-23)15-27-19-9-5-17(6-10-19)18-7-11-20(12-8-18)29(4,25)26;4-2(5,6)1-12-13(10,11)3(7,8)9/h5-12,16H,13-15H2,1-4H3;1H2
InChIKeySZYPWMVGCLUAQR-UHFFFAOYSA-N
MW649.63 g/mol
LogP5.42
Rot. Bonds7

About tert-butyl 3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate;2,2,2-trifluoroethyl trifluoromethanesulfonate

tert-butyl 3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate;2,2,2-trifluoroethyl trifluoromethanesulfonate (PubChem CID 160984609) has the molecular formula C25H29F6NO8S2 and a molecular weight of 649.63 g/mol. Its IUPAC name is tert-butyl 3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate;2,2,2-trifluoroethyl trifluoromethanesulfonate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate;2,2,2-trifluoroethyl trifluoromethanesulfonate
PubChem CID160984609
Molecular FormulaC25H29F6NO8S2
Molecular Weight649.63 g/mol
Exact Mass649.12
IUPAC Nametert-butyl 3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate;2,2,2-trifluoroethyl trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N1CC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)C1.O=S(=O)(OCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H27NO5S.C3H2F6O3S/c1-22(2,3)28-21(24)23-13-16(14-23)15-27-19-9-5-17(6-10-19)18-7-11-20(12-8-18)29(4,25)26;4-2(5,6)1-12-13(10,11)3(7,8)9/h5-12,16H,13-15H2,1-4H3;1H2
InChIKeySZYPWMVGCLUAQR-UHFFFAOYSA-N
XLogP5.42
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.63
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[3-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24994032
tert-butyl 3-[[2-fluoro-4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate
CID 142712725
1-O-tert-butyl 2-O-methyl (2S)-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine-1,2-dicarboxylate
CID 170958286
tert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24993711
tert-butyl 3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)azetidine-1-carboxylate
CID 134226495
tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271449
[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
CID 90017093
2-[(3S,4S)-4-methyl-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90175621
tert-butyl 3-[(3,5-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271451
tert-butyl (3R,4S)-3-fluoro-4-(4-methylsulfonylphenoxy)piperidine-1-carboxylate
CID 178170937
tert-butyl 3-[(4-bromo-3,5-difluorophenoxy)methyl]azetidine-1-carboxylate
CID 142712797
tert-butyl 3-[[4-(2-fluoroethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 155373878

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate;2,2,2-trifluoroethyl trifluoromethanesulfonate?
The IUPAC name of tert-butyl 3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate;2,2,2-trifluoroethyl trifluoromethanesulfonate (CID 160984609) is tert-butyl 3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate;2,2,2-trifluoroethyl trifluoromethanesulfonate.
What is the SMILES notation for tert-butyl 3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate;2,2,2-trifluoroethyl trifluoromethanesulfonate?
The canonical SMILES for tert-butyl 3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate;2,2,2-trifluoroethyl trifluoromethanesulfonate is CC(C)(C)OC(=O)N1CC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)C1.O=S(=O)(OCC(F)(F)F)C(F)(F)F.
What is the InChIKey of tert-butyl 3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate;2,2,2-trifluoroethyl trifluoromethanesulfonate?
The InChIKey is SZYPWMVGCLUAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S.C3H2F6O3S/c1-22(2,3)28-21(24)23-13-16(14-23)15-27-19-9-5-17(6-10-19)18-7-11-20(12-8-18)29(4,25)26;4-2(5,6)1-12-13(10,11)3(7,8)9/h5-12,16H,13-15H2,1-4H3;1H2.
What are the key properties of tert-butyl 3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate;2,2,2-trifluoroethyl trifluoromethanesulfonate?
tert-butyl 3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate;2,2,2-trifluoroethyl trifluoromethanesulfonate has a molecular weight of 649.63 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate;2,2,2-trifluoroethyl trifluoromethanesulfonate is sourced from PubChem (CID 160984609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).