tert-butyl (2R)-4-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-2-methylpiperazine-1-carboxylate

C16H24F3N3O3S — CID 178150052

IUPACtert-butyl (2R)-4-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(CC(O)c2csc(C(F)(F)F)n2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H24F3N3O3S/c1-10-7-21(5-6-22(10)14(24)25-15(2,3)4)8-12(23)11-9-26-13(20-11)16(17,18)19/h9-10,12,23H,5-8H2,1-4H3/t10-,12?/m1/s1
InChIKeyBCDVNGRZVUWZMQ-RWANSRKNSA-N
MW395.45 g/mol
LogP3.14
Rot. Bonds3

About tert-butyl (2R)-4-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-2-methylpiperazine-1-carboxylate (PubChem CID 178150052) has the molecular formula C16H24F3N3O3S and a molecular weight of 395.45 g/mol. Its IUPAC name is tert-butyl (2R)-4-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-2-methylpiperazine-1-carboxylate
PubChem CID178150052
Molecular FormulaC16H24F3N3O3S
Molecular Weight395.45 g/mol
Exact Mass395.15
IUPAC Nametert-butyl (2R)-4-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(CC(O)c2csc(C(F)(F)F)n2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H24F3N3O3S/c1-10-7-21(5-6-22(10)14(24)25-15(2,3)4)8-12(23)11-9-26-13(20-11)16(17,18)19/h9-10,12,23H,5-8H2,1-4H3/t10-,12?/m1/s1
InChIKeyBCDVNGRZVUWZMQ-RWANSRKNSA-N
XLogP3.14
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-2-methylpiperazine-1-carboxylate (CID 178150052) is tert-butyl (2R)-4-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(CC(O)c2csc(C(F)(F)F)n2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is BCDVNGRZVUWZMQ-RWANSRKNSA-N. The full InChI is InChI=1S/C16H24F3N3O3S/c1-10-7-21(5-6-22(10)14(24)25-15(2,3)4)8-12(23)11-9-26-13(20-11)16(17,18)19/h9-10,12,23H,5-8H2,1-4H3/t10-,12?/m1/s1.
What are the key properties of tert-butyl (2R)-4-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 395.45 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 178150052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).