tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)-3-hydroxyazetidine-1-carboxylate

C11H15BrN2O3S — CID 114684347

IUPACtert-butyl 3-(4-bromo-1,3-thiazol-2-yl)-3-hydroxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(c2nc(Br)cs2)C1
InChIInChI=1S/C11H15BrN2O3S/c1-10(2,3)17-9(15)14-5-11(16,6-14)8-13-7(12)4-18-8/h4,16H,5-6H2,1-3H3
InChIKeyPVMOPSZBHSRUSU-UHFFFAOYSA-N
MW335.22 g/mol
LogP2.34
Rot. Bonds1

About tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)-3-hydroxyazetidine-1-carboxylate

tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)-3-hydroxyazetidine-1-carboxylate (PubChem CID 114684347) 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)-3-hydroxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-bromo-1,3-thiazol-2-yl)-3-hydroxyazetidine-1-carboxylate
PubChem CID114684347
Molecular FormulaC11H15BrN2O3S
Molecular Weight335.22 g/mol
Exact Mass334.00
IUPAC Nametert-butyl 3-(4-bromo-1,3-thiazol-2-yl)-3-hydroxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(c2nc(Br)cs2)C1
InChIInChI=1S/C11H15BrN2O3S/c1-10(2,3)17-9(15)14-5-11(16,6-14)8-13-7(12)4-18-8/h4,16H,5-6H2,1-3H3
InChIKeyPVMOPSZBHSRUSU-UHFFFAOYSA-N
XLogP2.34
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)-3-hydroxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)-3-hydroxyazetidine-1-carboxylate (CID 114684347) is tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)-3-hydroxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)-3-hydroxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)-3-hydroxyazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)(c2nc(Br)cs2)C1.
What is the InChIKey of tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)-3-hydroxyazetidine-1-carboxylate?
The InChIKey is PVMOPSZBHSRUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3S/c1-10(2,3)17-9(15)14-5-11(16,6-14)8-13-7(12)4-18-8/h4,16H,5-6H2,1-3H3.
What are the key properties of tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)-3-hydroxyazetidine-1-carboxylate?
tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)-3-hydroxyazetidine-1-carboxylate has a molecular weight of 335.22 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 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)-3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 114684347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).