tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate

C16H23F3N3O3S+ — CID 178149784

IUPACtert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
SMILESCC1=[N+](C(=O)OC(C)(C)C)CCN(CC(O)c2nc(C(F)(F)F)cs2)C1
InChIInChI=1S/C16H23F3N3O3S/c1-10-7-21(5-6-22(10)14(24)25-15(2,3)4)8-11(23)13-20-12(9-26-13)16(17,18)19/h9,11,23H,5-8H2,1-4H3/q+1
InChIKeyZQYKSUVOZGGOAY-UHFFFAOYSA-N
MW394.44 g/mol
LogP2.92
Rot. Bonds3

About tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate

tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate (PubChem CID 178149784) has the molecular formula C16H23F3N3O3S+ and a molecular weight of 394.44 g/mol. Its IUPAC name is tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
PubChem CID178149784
Molecular FormulaC16H23F3N3O3S+
Molecular Weight394.44 g/mol
Exact Mass394.14
IUPAC Nametert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
SMILESCC1=[N+](C(=O)OC(C)(C)C)CCN(CC(O)c2nc(C(F)(F)F)cs2)C1
InChIInChI=1S/C16H23F3N3O3S/c1-10-7-21(5-6-22(10)14(24)25-15(2,3)4)8-11(23)13-20-12(9-26-13)16(17,18)19/h9,11,23H,5-8H2,1-4H3/q+1
InChIKeyZQYKSUVOZGGOAY-UHFFFAOYSA-N
XLogP2.92
TPSA65.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate (CID 178149784) is tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate is CC1=[N+](C(=O)OC(C)(C)C)CCN(CC(O)c2nc(C(F)(F)F)cs2)C1.
What is the InChIKey of tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
The InChIKey is ZQYKSUVOZGGOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N3O3S/c1-10-7-21(5-6-22(10)14(24)25-15(2,3)4)8-11(23)13-20-12(9-26-13)16(17,18)19/h9,11,23H,5-8H2,1-4H3/q+1.
What are the key properties of tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate has a molecular weight of 394.44 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate is sourced from PubChem (CID 178149784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).