tert-butyl 4-fluoro-4-(1,3-thiazol-2-yl)piperidine-1-carboxylate

C13H19FN2O2S — CID 57423797

IUPACtert-butyl 4-fluoro-4-(1,3-thiazol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(c2nccs2)CC1
InChIInChI=1S/C13H19FN2O2S/c1-12(2,3)18-11(17)16-7-4-13(14,5-8-16)10-15-6-9-19-10/h6,9H,4-5,7-8H2,1-3H3
InChIKeySWLAVTBARKZXSX-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.34
Rot. Bonds1

About tert-butyl 4-fluoro-4-(1,3-thiazol-2-yl)piperidine-1-carboxylate

tert-butyl 4-fluoro-4-(1,3-thiazol-2-yl)piperidine-1-carboxylate (PubChem CID 57423797) has the molecular formula C13H19FN2O2S and a molecular weight of 286.37 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-(1,3-thiazol-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-4-(1,3-thiazol-2-yl)piperidine-1-carboxylate
PubChem CID57423797
Molecular FormulaC13H19FN2O2S
Molecular Weight286.37 g/mol
Exact Mass286.12
IUPAC Nametert-butyl 4-fluoro-4-(1,3-thiazol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(c2nccs2)CC1
InChIInChI=1S/C13H19FN2O2S/c1-12(2,3)18-11(17)16-7-4-13(14,5-8-16)10-15-6-9-19-10/h6,9H,4-5,7-8H2,1-3H3
InChIKeySWLAVTBARKZXSX-UHFFFAOYSA-N
XLogP3.34
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-(2-thiazolyl)[1,4'-bipiperidine]-1'-carboxylate
CID 78318313
US10030012, Example 26
CID 78318932
Tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 58180056
Methyl 9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 3234369
[(E)-1-(1,3-thiazol-2-yl)ethylideneamino] piperidine-1-carboxylate
CID 44521939
3-Methyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70782939
1-[4-(1,3-Thiazol-2-yl)piperidin-1-yl]butan-1-one
CID 71683906
Tert-butyl 4-(5-bromothiazol-2-yl)-4-fluoropiperidine-1-carboxylate
CID 57685866
Tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylate
CID 66749859
Tert-butyl 4-[fluoro(1,3-thiazol-2-yl)methylidene]piperidine-1-carboxylate
CID 90134920
tert-butyl N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-2-yl)ethyl]carbamate
CID 118297268
4-Fluoro-4-(1,3-thiazol-2-yl)piperidine-1-carboxylic acid
CID 123247113

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-4-(1,3-thiazol-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-4-(1,3-thiazol-2-yl)piperidine-1-carboxylate (CID 57423797) is tert-butyl 4-fluoro-4-(1,3-thiazol-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-4-(1,3-thiazol-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-4-(1,3-thiazol-2-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(c2nccs2)CC1.
What is the InChIKey of tert-butyl 4-fluoro-4-(1,3-thiazol-2-yl)piperidine-1-carboxylate?
The InChIKey is SWLAVTBARKZXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2S/c1-12(2,3)18-11(17)16-7-4-13(14,5-8-16)10-15-6-9-19-10/h6,9H,4-5,7-8H2,1-3H3.
What are the key properties of tert-butyl 4-fluoro-4-(1,3-thiazol-2-yl)piperidine-1-carboxylate?
tert-butyl 4-fluoro-4-(1,3-thiazol-2-yl)piperidine-1-carboxylate has a molecular weight of 286.37 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-4-(1,3-thiazol-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 57423797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).