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

C13H18BrFN2O2S — CID 66749860

IUPAC4-(4-bromo-1,3-thiazol-2-yl)-2-tert-butyl-4-fluoropiperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(F)(c2nc(Br)cs2)CCN1C(=O)O
InChIInChI=1S/C13H18BrFN2O2S/c1-12(2,3)8-6-13(15,4-5-17(8)11(18)19)10-16-9(14)7-20-10/h7-8H,4-6H2,1-3H3,(H,18,19)
InChIKeyRWBQSVAECHQVKT-UHFFFAOYSA-N
MW365.27 g/mol
LogP4.26
Rot. Bonds1

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

4-(4-bromo-1,3-thiazol-2-yl)-2-tert-butyl-4-fluoropiperidine-1-carboxylic acid (PubChem CID 66749860) has the molecular formula C13H18BrFN2O2S and a molecular weight of 365.27 g/mol. Its IUPAC name is 4-(4-bromo-1,3-thiazol-2-yl)-2-tert-butyl-4-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromo-1,3-thiazol-2-yl)-2-tert-butyl-4-fluoropiperidine-1-carboxylic acid
PubChem CID66749860
Molecular FormulaC13H18BrFN2O2S
Molecular Weight365.27 g/mol
Exact Mass364.03
IUPAC Name4-(4-bromo-1,3-thiazol-2-yl)-2-tert-butyl-4-fluoropiperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(F)(c2nc(Br)cs2)CCN1C(=O)O
InChIInChI=1S/C13H18BrFN2O2S/c1-12(2,3)8-6-13(15,4-5-17(8)11(18)19)10-16-9(14)7-20-10/h7-8H,4-6H2,1-3H3,(H,18,19)
InChIKeyRWBQSVAECHQVKT-UHFFFAOYSA-N
XLogP4.26
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-fluoropiperidine-1-carboxylic acid?
The IUPAC name of 4-(4-bromo-1,3-thiazol-2-yl)-2-tert-butyl-4-fluoropiperidine-1-carboxylic acid (CID 66749860) is 4-(4-bromo-1,3-thiazol-2-yl)-2-tert-butyl-4-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for 4-(4-bromo-1,3-thiazol-2-yl)-2-tert-butyl-4-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for 4-(4-bromo-1,3-thiazol-2-yl)-2-tert-butyl-4-fluoropiperidine-1-carboxylic acid is CC(C)(C)C1CC(F)(c2nc(Br)cs2)CCN1C(=O)O.
What is the InChIKey of 4-(4-bromo-1,3-thiazol-2-yl)-2-tert-butyl-4-fluoropiperidine-1-carboxylic acid?
The InChIKey is RWBQSVAECHQVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O2S/c1-12(2,3)8-6-13(15,4-5-17(8)11(18)19)10-16-9(14)7-20-10/h7-8H,4-6H2,1-3H3,(H,18,19).
What are the key properties of 4-(4-bromo-1,3-thiazol-2-yl)-2-tert-butyl-4-fluoropiperidine-1-carboxylic acid?
4-(4-bromo-1,3-thiazol-2-yl)-2-tert-butyl-4-fluoropiperidine-1-carboxylic acid has a molecular weight of 365.27 g/mol, XLogP of 4.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-1,3-thiazol-2-yl)-2-tert-butyl-4-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 66749860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).