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

C12H17BrN2O4S — CID 177329428

IUPACtert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-hydroxymorpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(O)(c2nc(Br)cs2)C1
InChIInChI=1S/C12H17BrN2O4S/c1-11(2,3)19-10(16)15-4-5-18-12(17,7-15)9-14-8(13)6-20-9/h6,17H,4-5,7H2,1-3H3
InChIKeyGLKYOQYFZQLAEW-UHFFFAOYSA-N
MW365.25 g/mol
LogP2.32
Rot. Bonds1

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

tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-hydroxymorpholine-4-carboxylate (PubChem CID 177329428) has the molecular formula C12H17BrN2O4S and a molecular weight of 365.25 g/mol. Its IUPAC name is tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-hydroxymorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-hydroxymorpholine-4-carboxylate
PubChem CID177329428
Molecular FormulaC12H17BrN2O4S
Molecular Weight365.25 g/mol
Exact Mass364.01
IUPAC Nametert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-hydroxymorpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(O)(c2nc(Br)cs2)C1
InChIInChI=1S/C12H17BrN2O4S/c1-11(2,3)19-10(16)15-4-5-18-12(17,7-15)9-14-8(13)6-20-9/h6,17H,4-5,7H2,1-3H3
InChIKeyGLKYOQYFZQLAEW-UHFFFAOYSA-N
XLogP2.32
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-hydroxymorpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-hydroxymorpholine-4-carboxylate (CID 177329428) is tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-hydroxymorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-hydroxymorpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-hydroxymorpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(O)(c2nc(Br)cs2)C1.
What is the InChIKey of tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-hydroxymorpholine-4-carboxylate?
The InChIKey is GLKYOQYFZQLAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4S/c1-11(2,3)19-10(16)15-4-5-18-12(17,7-15)9-14-8(13)6-20-9/h6,17H,4-5,7H2,1-3H3.
What are the key properties of tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-hydroxymorpholine-4-carboxylate?
tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-hydroxymorpholine-4-carboxylate has a molecular weight of 365.25 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-hydroxymorpholine-4-carboxylate is sourced from PubChem (CID 177329428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).