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

C16H24F3N3O3S — CID 178150112

IUPACtert-butyl (2R)-4-[2-hydroxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(CC(O)c2nc(C(F)(F)F)cs2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H24F3N3O3S/c1-10-7-21(5-6-22(10)14(24)25-15(2,3)4)8-11(23)13-20-12(9-26-13)16(17,18)19/h9-11,23H,5-8H2,1-4H3/t10-,11?/m1/s1
InChIKeyWIUDHMSGFHHQKS-NFJWQWPMSA-N
MW395.45 g/mol
LogP3.14
Rot. Bonds3

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

tert-butyl (2R)-4-[2-hydroxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-methylpiperazine-1-carboxylate (PubChem CID 178150112) 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-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[2-hydroxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-methylpiperazine-1-carboxylate
PubChem CID178150112
Molecular FormulaC16H24F3N3O3S
Molecular Weight395.45 g/mol
Exact Mass395.15
IUPAC Nametert-butyl (2R)-4-[2-hydroxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(CC(O)c2nc(C(F)(F)F)cs2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H24F3N3O3S/c1-10-7-21(5-6-22(10)14(24)25-15(2,3)4)8-11(23)13-20-12(9-26-13)16(17,18)19/h9-11,23H,5-8H2,1-4H3/t10-,11?/m1/s1
InChIKeyWIUDHMSGFHHQKS-NFJWQWPMSA-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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Related Compounds

Tert-butyl 4-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2,3-dimethylpiperazine-1-carboxylate
CID 75445719
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
tert-butyl (2R)-4-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-2-methylpiperazine-1-carboxylate
CID 178150052
tert-butyl (2R)-2-ethynyl-4-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]piperazine-1-carboxylate
CID 178151125
2-Hydroxy-1-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]propan-1-one
CID 109916347
1-[Methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol
CID 111613425
N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-morpholin-4-ylpropanamide;2,2,2-trifluoroacetic acid
CID 154887510
Tert-butyl 4-{[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl}piperazine-1-carboxylate
CID 171701266
tert-butyl 2-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-methyl-5H-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 118323066
tert-butyl N-[2-(4-tert-butyl-1,3-thiazol-2-yl)-2-hydroxyethyl]-N-[(2R)-1-hydroxypropan-2-yl]carbamate
CID 177329083
tert-butyl (2R,5R)-2-(4-tert-butyl-1,3-thiazol-2-yl)-5-methylmorpholine-4-carboxylate
CID 177329214
tert-butyl (2S,5R)-2-(4-tert-butyl-1,3-thiazol-2-yl)-5-methylmorpholine-4-carboxylate
CID 177329281

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[2-hydroxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[2-hydroxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-methylpiperazine-1-carboxylate (CID 178150112) is tert-butyl (2R)-4-[2-hydroxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[2-hydroxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[2-hydroxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(CC(O)c2nc(C(F)(F)F)cs2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[2-hydroxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is WIUDHMSGFHHQKS-NFJWQWPMSA-N. The full InChI is InChI=1S/C16H24F3N3O3S/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/t10-,11?/m1/s1.
What are the key properties of tert-butyl (2R)-4-[2-hydroxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[2-hydroxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-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-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 178150112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).