tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate

C15H21F3N4O2 — CID 167442296

IUPACtert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESC[C@H]1CN(c2ncc(C(F)(F)F)cn2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H21F3N4O2/c1-10-9-21(5-6-22(10)13(23)24-14(2,3)4)12-19-7-11(8-20-12)15(16,17)18/h7-8,10H,5-6,9H2,1-4H3/t10-/m0/s1
InChIKeyPIRVHPWMVNKDGC-JTQLQIEISA-N
MW346.35 g/mol
LogP2.94
Rot. Bonds1

About tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 167442296) has the molecular formula C15H21F3N4O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID167442296
Molecular FormulaC15H21F3N4O2
Molecular Weight346.35 g/mol
Exact Mass346.16
IUPAC Nametert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESC[C@H]1CN(c2ncc(C(F)(F)F)cn2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H21F3N4O2/c1-10-9-21(5-6-22(10)13(23)24-14(2,3)4)12-19-7-11(8-20-12)15(16,17)18/h7-8,10H,5-6,9H2,1-4H3/t10-/m0/s1
InChIKeyPIRVHPWMVNKDGC-JTQLQIEISA-N
XLogP2.94
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 174238746
tert-butyl (3S)-3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442298
tert-butyl (2S)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 134500389
tert-butyl 4-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperazine-1-carboxylate
CID 171493560
tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 73016609
tert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
CID 118485094
tert-butyl 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate
CID 171493468
tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 134498190
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
[1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 166704853
tert-butyl 4-(6-methoxypyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 66569758
tert-butyl (2S)-4-(6-methoxypyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 86331449

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 167442296) is tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is C[C@H]1CN(c2ncc(C(F)(F)F)cn2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is PIRVHPWMVNKDGC-JTQLQIEISA-N. The full InChI is InChI=1S/C15H21F3N4O2/c1-10-9-21(5-6-22(10)13(23)24-14(2,3)4)12-19-7-11(8-20-12)15(16,17)18/h7-8,10H,5-6,9H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 346.35 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 167442296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).