tert-butyl (2R)-2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate

C14H20F3N3O2S — CID 134165322

IUPACtert-butyl (2R)-2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2cnc(C(F)(F)F)s2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H20F3N3O2S/c1-9-8-19(10-7-18-11(23-10)14(15,16)17)5-6-20(9)12(21)22-13(2,3)4/h7,9H,5-6,8H2,1-4H3/t9-/m1/s1
InChIKeyKOUWVEZYUNMYSL-SECBINFHSA-N
MW351.39 g/mol
LogP3.61
Rot. Bonds1

About tert-butyl (2R)-2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate

tert-butyl (2R)-2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate (PubChem CID 134165322) has the molecular formula C14H20F3N3O2S and a molecular weight of 351.39 g/mol. Its IUPAC name is tert-butyl (2R)-2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate
PubChem CID134165322
Molecular FormulaC14H20F3N3O2S
Molecular Weight351.39 g/mol
Exact Mass351.12
IUPAC Nametert-butyl (2R)-2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2cnc(C(F)(F)F)s2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H20F3N3O2S/c1-9-8-19(10-7-18-11(23-10)14(15,16)17)5-6-20(9)12(21)22-13(2,3)4/h7,9H,5-6,8H2,1-4H3/t9-/m1/s1
InChIKeyKOUWVEZYUNMYSL-SECBINFHSA-N
XLogP3.61
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-Butyl (2-(trifluoromethyl)thiazol-5-yl)carbamate
CID 92045600
Tert-butyl 2-(hydroxymethyl)-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate
CID 134166134
tert-butyl (2R)-2-ethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate
CID 141444255
tert-Butyl 4-(thiazol-2-ylmethyl)piperazine-1-carboxylate
CID 57897237
tert-Butyl 4-(1-(thiazol-2-yl)ethyl)piperazine-1-carboxylate
CID 60137687
1,1-Dimethylethyl N-(2-bromo-5-thiazolyl)-N-ethylcarbamate
CID 66645331
tert-butyl (3R,5S)-3,5-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxylate
CID 66902552
Tert-butyl 3,5-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxylate
CID 66902553
tert-butyl N-methyl-N-(1,3-thiazol-5-yl)carbamate
CID 67972333
tert-butyl (2S)-2-(1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 138462804
tert-butyl (2R)-4-(2-bromo-1,3-thiazol-5-yl)-2-methylpiperazine-1-carboxylate
CID 141368908
Tert-butyl 3-methyl-4-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxylate
CID 141748777

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate (CID 134165322) is tert-butyl (2R)-2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate is C[C@@H]1CN(c2cnc(C(F)(F)F)s2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate?
The InChIKey is KOUWVEZYUNMYSL-SECBINFHSA-N. The full InChI is InChI=1S/C14H20F3N3O2S/c1-9-8-19(10-7-18-11(23-10)14(15,16)17)5-6-20(9)12(21)22-13(2,3)4/h7,9H,5-6,8H2,1-4H3/t9-/m1/s1.
What are the key properties of tert-butyl (2R)-2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate?
tert-butyl (2R)-2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate has a molecular weight of 351.39 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 134165322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).