tert-butyl 3-[(4-bromo-1,3-thiazol-2-yl)oxy]azetidine-1-carboxylate

C11H15BrN2O3S — CID 167187555

IUPACtert-butyl 3-[(4-bromo-1,3-thiazol-2-yl)oxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2nc(Br)cs2)C1
InChIInChI=1S/C11H15BrN2O3S/c1-11(2,3)17-10(15)14-4-7(5-14)16-9-13-8(12)6-18-9/h6-7H,4-5H2,1-3H3
InChIKeyIUTIIBDDISEHGZ-UHFFFAOYSA-N
MW335.22 g/mol
LogP2.90
Rot. Bonds2

About tert-butyl 3-[(4-bromo-1,3-thiazol-2-yl)oxy]azetidine-1-carboxylate

tert-butyl 3-[(4-bromo-1,3-thiazol-2-yl)oxy]azetidine-1-carboxylate (PubChem CID 167187555) has the molecular formula C11H15BrN2O3S and a molecular weight of 335.22 g/mol. Its IUPAC name is tert-butyl 3-[(4-bromo-1,3-thiazol-2-yl)oxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-bromo-1,3-thiazol-2-yl)oxy]azetidine-1-carboxylate
PubChem CID167187555
Molecular FormulaC11H15BrN2O3S
Molecular Weight335.22 g/mol
Exact Mass334.00
IUPAC Nametert-butyl 3-[(4-bromo-1,3-thiazol-2-yl)oxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2nc(Br)cs2)C1
InChIInChI=1S/C11H15BrN2O3S/c1-11(2,3)17-10(15)14-4-7(5-14)16-9-13-8(12)6-18-9/h6-7H,4-5H2,1-3H3
InChIKeyIUTIIBDDISEHGZ-UHFFFAOYSA-N
XLogP2.90
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)-3-hydroxyazetidine-1-carboxylate
CID 114684347
Tert-butyl 3-(4-bromothiazol-2-yl)azetidine-1-carboxylate
CID 118076258
Tert-butyl 2-(4-bromothiazol-2-yl)morpholine-4-carboxylate
CID 172992024
(4-Bromothiazol-2-yl)(3-methoxyazetidin-1-yl)methanone
CID 178360735

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-bromo-1,3-thiazol-2-yl)oxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-bromo-1,3-thiazol-2-yl)oxy]azetidine-1-carboxylate (CID 167187555) is tert-butyl 3-[(4-bromo-1,3-thiazol-2-yl)oxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-bromo-1,3-thiazol-2-yl)oxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-bromo-1,3-thiazol-2-yl)oxy]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2nc(Br)cs2)C1.
What is the InChIKey of tert-butyl 3-[(4-bromo-1,3-thiazol-2-yl)oxy]azetidine-1-carboxylate?
The InChIKey is IUTIIBDDISEHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3S/c1-11(2,3)17-10(15)14-4-7(5-14)16-9-13-8(12)6-18-9/h6-7H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-[(4-bromo-1,3-thiazol-2-yl)oxy]azetidine-1-carboxylate?
tert-butyl 3-[(4-bromo-1,3-thiazol-2-yl)oxy]azetidine-1-carboxylate has a molecular weight of 335.22 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-bromo-1,3-thiazol-2-yl)oxy]azetidine-1-carboxylate is sourced from PubChem (CID 167187555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).