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

C13H19BrN2O3S — CID 66749307

IUPACtert-butyl 4-(4-bromo-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2nc(Br)cs2)CC1
InChIInChI=1S/C13H19BrN2O3S/c1-12(2,3)19-11(17)16-6-4-13(18,5-7-16)10-15-9(14)8-20-10/h8,18H,4-7H2,1-3H3
InChIKeyJGTNMIQSBBWYDN-UHFFFAOYSA-N
MW363.28 g/mol
LogP3.12
Rot. Bonds1

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

tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carboxylate (PubChem CID 66749307) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carboxylate
PubChem CID66749307
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC Nametert-butyl 4-(4-bromo-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2nc(Br)cs2)CC1
InChIInChI=1S/C13H19BrN2O3S/c1-12(2,3)19-11(17)16-6-4-13(18,5-7-16)10-15-9(14)8-20-10/h8,18H,4-7H2,1-3H3
InChIKeyJGTNMIQSBBWYDN-UHFFFAOYSA-N
XLogP3.12
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylate
CID 66749859
4-(4-Bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylic acid
CID 67415106
4-Hydroxy-4-(thiazol-2-yl)piperidine-1-carboxylic acid tert-butyl ester
CID 57423796
Tert-butyl 4-(5-bromothiazol-2-yl)-4-hydroxypiperidine-1-carboxylate
CID 57686401
4-(4-Bromo-1,3-thiazol-2-yl)-1-methylpiperidin-4-ol
CID 58433128
4-(4-Bromo-1,3-thiazol-2-yl)-2-tert-butyl-4-hydroxypiperidine-1-carboxylic acid
CID 66749985
4-(4-Bromo-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carboxylic acid
CID 67414811
tert-Butyl 4-((4-bromothiazol-2-yl)oxy)piperidine-1-carboxylate
CID 86696185
tert-Butyl 4-(((4-bromothiazol-2-yl)oxy)methyl)piperidine-1-carboxylate
CID 86696190
Tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)-3-hydroxyazetidine-1-carboxylate
CID 114684347
Tert-butyl 4-(4-bromo-5-methyl-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carboxylate
CID 117816273
4-(4-Bromo-1,3-thiazol-2-yl)-1-tert-butylpiperidin-4-ol
CID 118075573

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carboxylate (CID 66749307) is tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(c2nc(Br)cs2)CC1.
What is the InChIKey of tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carboxylate?
The InChIKey is JGTNMIQSBBWYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S/c1-12(2,3)19-11(17)16-6-4-13(18,5-7-16)10-15-9(14)8-20-10/h8,18H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carboxylate has a molecular weight of 363.28 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 66749307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).