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

C13H18BrFN2O2S — CID 66749859

IUPACtert-butyl 4-(4-bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(c2nc(Br)cs2)CC1
InChIInChI=1S/C13H18BrFN2O2S/c1-12(2,3)19-11(18)17-6-4-13(15,5-7-17)10-16-9(14)8-20-10/h8H,4-7H2,1-3H3
InChIKeyMZRQWXFWDQTBMN-UHFFFAOYSA-N
MW365.27 g/mol
LogP4.10
Rot. Bonds1

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

tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylate (PubChem CID 66749859) has the molecular formula C13H18BrFN2O2S and a molecular weight of 365.27 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylate
PubChem CID66749859
Molecular FormulaC13H18BrFN2O2S
Molecular Weight365.27 g/mol
Exact Mass364.03
IUPAC Nametert-butyl 4-(4-bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(c2nc(Br)cs2)CC1
InChIInChI=1S/C13H18BrFN2O2S/c1-12(2,3)19-11(18)17-6-4-13(15,5-7-17)10-16-9(14)8-20-10/h8H,4-7H2,1-3H3
InChIKeyMZRQWXFWDQTBMN-UHFFFAOYSA-N
XLogP4.10
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Fluoro-4-thiazol-2-yl-piperidine-1-carboxylic acid tert-butyl ester
CID 57423797
Tert-butyl 4-(5-bromothiazol-2-yl)-4-fluoropiperidine-1-carboxylate
CID 57685866
4-(4-Bromo-1,3-thiazol-2-yl)-2-tert-butyl-4-fluoropiperidine-1-carboxylic acid
CID 66749860
4-(4-Bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylic acid
CID 67415106
Tert-butyl 4-[4-(difluoromethyl)thiazol-2-yl]piperidine-1-carboxylate
CID 129482060
Tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carboxylate
CID 66749307
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 4-(4-bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylate;N-ethyl-N-(trifluoro-lambda4-sulfanyl)ethanamine
CID 161935518
4-Bromo-2-(N-Boc-pyrrolidin-3-yl)thiazole
CID 130131991
Tert-butyl 4-(4-bromothiazol-2-yl)piperidine-1-carboxylate
CID 133553072

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylate (CID 66749859) is tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(c2nc(Br)cs2)CC1.
What is the InChIKey of tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylate?
The InChIKey is MZRQWXFWDQTBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O2S/c1-12(2,3)19-11(18)17-6-4-13(15,5-7-17)10-16-9(14)8-20-10/h8H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylate has a molecular weight of 365.27 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 66749859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).