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

C13H19BrN2O3S — CID 66749985

IUPAC4-(4-bromo-1,3-thiazol-2-yl)-2-tert-butyl-4-hydroxypiperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(O)(c2nc(Br)cs2)CCN1C(=O)O
InChIInChI=1S/C13H19BrN2O3S/c1-12(2,3)8-6-13(19,4-5-16(8)11(17)18)10-15-9(14)7-20-10/h7-8,19H,4-6H2,1-3H3,(H,17,18)
InChIKeyBWNZTMXXOZTFPC-UHFFFAOYSA-N
MW363.28 g/mol
LogP3.28
Rot. Bonds1

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

4-(4-bromo-1,3-thiazol-2-yl)-2-tert-butyl-4-hydroxypiperidine-1-carboxylic acid (PubChem CID 66749985) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is 4-(4-bromo-1,3-thiazol-2-yl)-2-tert-butyl-4-hydroxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromo-1,3-thiazol-2-yl)-2-tert-butyl-4-hydroxypiperidine-1-carboxylic acid
PubChem CID66749985
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC Name4-(4-bromo-1,3-thiazol-2-yl)-2-tert-butyl-4-hydroxypiperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(O)(c2nc(Br)cs2)CCN1C(=O)O
InChIInChI=1S/C13H19BrN2O3S/c1-12(2,3)8-6-13(19,4-5-16(8)11(17)18)10-15-9(14)7-20-10/h7-8,19H,4-6H2,1-3H3,(H,17,18)
InChIKeyBWNZTMXXOZTFPC-UHFFFAOYSA-N
XLogP3.28
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-1,3-thiazol-2-yl)-2-tert-butyl-4-hydroxypiperidine-1-carboxylic acid?
The IUPAC name of 4-(4-bromo-1,3-thiazol-2-yl)-2-tert-butyl-4-hydroxypiperidine-1-carboxylic acid (CID 66749985) is 4-(4-bromo-1,3-thiazol-2-yl)-2-tert-butyl-4-hydroxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-(4-bromo-1,3-thiazol-2-yl)-2-tert-butyl-4-hydroxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-(4-bromo-1,3-thiazol-2-yl)-2-tert-butyl-4-hydroxypiperidine-1-carboxylic acid is CC(C)(C)C1CC(O)(c2nc(Br)cs2)CCN1C(=O)O.
What is the InChIKey of 4-(4-bromo-1,3-thiazol-2-yl)-2-tert-butyl-4-hydroxypiperidine-1-carboxylic acid?
The InChIKey is BWNZTMXXOZTFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S/c1-12(2,3)8-6-13(19,4-5-16(8)11(17)18)10-15-9(14)7-20-10/h7-8,19H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 4-(4-bromo-1,3-thiazol-2-yl)-2-tert-butyl-4-hydroxypiperidine-1-carboxylic acid?
4-(4-bromo-1,3-thiazol-2-yl)-2-tert-butyl-4-hydroxypiperidine-1-carboxylic acid has a molecular weight of 363.28 g/mol, XLogP of 3.28, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-1,3-thiazol-2-yl)-2-tert-butyl-4-hydroxypiperidine-1-carboxylic acid is sourced from PubChem (CID 66749985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).