tert-butyl (3R,4R)-4-(2-amino-1,3-thiazol-5-yl)-3-fluoropiperidine-1-carboxylate

C13H20FN3O2S — CID 165126274

IUPACtert-butyl (3R,4R)-4-(2-amino-1,3-thiazol-5-yl)-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2cnc(N)s2)[C@@H](F)C1
InChIInChI=1S/C13H20FN3O2S/c1-13(2,3)19-12(18)17-5-4-8(9(14)7-17)10-6-16-11(15)20-10/h6,8-9H,4-5,7H2,1-3H3,(H2,15,16)/t8-,9+/m1/s1
InChIKeyXGAGULILYIJYHQ-BDAKNGLRSA-N
MW301.39 g/mol
LogP2.79
Rot. Bonds1

About tert-butyl (3R,4R)-4-(2-amino-1,3-thiazol-5-yl)-3-fluoropiperidine-1-carboxylate

tert-butyl (3R,4R)-4-(2-amino-1,3-thiazol-5-yl)-3-fluoropiperidine-1-carboxylate (PubChem CID 165126274) has the molecular formula C13H20FN3O2S and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-(2-amino-1,3-thiazol-5-yl)-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-(2-amino-1,3-thiazol-5-yl)-3-fluoropiperidine-1-carboxylate
PubChem CID165126274
Molecular FormulaC13H20FN3O2S
Molecular Weight301.39 g/mol
Exact Mass301.13
IUPAC Nametert-butyl (3R,4R)-4-(2-amino-1,3-thiazol-5-yl)-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2cnc(N)s2)[C@@H](F)C1
InChIInChI=1S/C13H20FN3O2S/c1-13(2,3)19-12(18)17-5-4-8(9(14)7-17)10-6-16-11(15)20-10/h6,8-9H,4-5,7H2,1-3H3,(H2,15,16)/t8-,9+/m1/s1
InChIKeyXGAGULILYIJYHQ-BDAKNGLRSA-N
XLogP2.79
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-(2-amino-1,3-thiazol-5-yl)-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-(2-amino-1,3-thiazol-5-yl)-3-fluoropiperidine-1-carboxylate (CID 165126274) is tert-butyl (3R,4R)-4-(2-amino-1,3-thiazol-5-yl)-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-(2-amino-1,3-thiazol-5-yl)-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-(2-amino-1,3-thiazol-5-yl)-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](c2cnc(N)s2)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3R,4R)-4-(2-amino-1,3-thiazol-5-yl)-3-fluoropiperidine-1-carboxylate?
The InChIKey is XGAGULILYIJYHQ-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H20FN3O2S/c1-13(2,3)19-12(18)17-5-4-8(9(14)7-17)10-6-16-11(15)20-10/h6,8-9H,4-5,7H2,1-3H3,(H2,15,16)/t8-,9+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-4-(2-amino-1,3-thiazol-5-yl)-3-fluoropiperidine-1-carboxylate?
tert-butyl (3R,4R)-4-(2-amino-1,3-thiazol-5-yl)-3-fluoropiperidine-1-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-(2-amino-1,3-thiazol-5-yl)-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 165126274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).