tert-butyl (3R)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate

C17H23BrF3N3O3 — CID 171587811

IUPACtert-butyl (3R)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCc1c(C(F)(F)F)cnc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2CO)c1Br
InChIInChI=1S/C17H23BrF3N3O3/c1-10-12(17(19,20)21)7-22-14(13(10)18)24-6-5-23(8-11(24)9-25)15(26)27-16(2,3)4/h7,11,25H,5-6,8-9H2,1-4H3/t11-/m1/s1
InChIKeyWPURJQLSOWCHJJ-LLVKDONJSA-N
MW454.29 g/mol
LogP3.59
Rot. Bonds2

About tert-butyl (3R)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate

tert-butyl (3R)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 171587811) has the molecular formula C17H23BrF3N3O3 and a molecular weight of 454.29 g/mol. Its IUPAC name is tert-butyl (3R)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate
PubChem CID171587811
Molecular FormulaC17H23BrF3N3O3
Molecular Weight454.29 g/mol
Exact Mass453.09
IUPAC Nametert-butyl (3R)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCc1c(C(F)(F)F)cnc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2CO)c1Br
InChIInChI=1S/C17H23BrF3N3O3/c1-10-12(17(19,20)21)7-22-14(13(10)18)24-6-5-23(8-11(24)9-25)15(26)27-16(2,3)4/h7,11,25H,5-6,8-9H2,1-4H3/t11-/m1/s1
InChIKeyWPURJQLSOWCHJJ-LLVKDONJSA-N
XLogP3.59
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.29
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-4-(3-bromo-4-cyano-5-nitro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 171095296
tert-butyl (3S)-4-(4-bromo-2,5-difluorophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 175981019
tert-butyl 4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 118023329
tert-butyl (3R)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 138721296
tert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate
CID 129053905
tert-butyl (3R)-4-(7-bromo-6-chloro-5-fluoro-3-methylbenzimidazole-4-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 155684221
tert-butyl 4-[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67401213
tert-butyl (3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 86706996
tert-butyl (2R,5R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
CID 164854860
tert-butyl (3S)-3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442298
tert-butyl (10R)-8-ethyl-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 166082675
tert-butyl 3-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)piperazine-1-carboxylate
CID 166525697

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate (CID 171587811) is tert-butyl (3R)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate is Cc1c(C(F)(F)F)cnc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2CO)c1Br.
What is the InChIKey of tert-butyl (3R)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate?
The InChIKey is WPURJQLSOWCHJJ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H23BrF3N3O3/c1-10-12(17(19,20)21)7-22-14(13(10)18)24-6-5-23(8-11(24)9-25)15(26)27-16(2,3)4/h7,11,25H,5-6,8-9H2,1-4H3/t11-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate?
tert-butyl (3R)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 454.29 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 171587811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).