tert-butyl 4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1-carboxylate

C12H21F3N2O3 — CID 97114228

IUPACtert-butyl 4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C[C@H](O)C(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O3/c1-11(2,3)20-10(19)17-6-4-16(5-7-17)8-9(18)12(13,14)15/h9,18H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyXBKVJYQPAPIZEZ-VIFPVBQESA-N
MW298.30 g/mol
LogP1.46
Rot. Bonds2

About tert-butyl 4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1-carboxylate

tert-butyl 4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1-carboxylate (PubChem CID 97114228) has the molecular formula C12H21F3N2O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1-carboxylate
PubChem CID97114228
Molecular FormulaC12H21F3N2O3
Molecular Weight298.30 g/mol
Exact Mass298.15
IUPAC Nametert-butyl 4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C[C@H](O)C(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O3/c1-11(2,3)20-10(19)17-6-4-16(5-7-17)8-9(18)12(13,14)15/h9,18H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyXBKVJYQPAPIZEZ-VIFPVBQESA-N
XLogP1.46
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 735736
Tert-butyl 3,3-difluoro-5-hydroxypiperidine-1-carboxylate
CID 73977783
tert-Butyl 4-(2-hydroxypropyl)piperazine-1-carboxylate
CID 52984109
Tert-butyl 4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxylate
CID 57420350
1-Tert-butyl 4-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate
CID 71656523
Ethyl 4-(2-hydroxypropyl)piperazine-1-carboxylate
CID 2736436
tert-butyl (2R)-2-methyl-4-(3,3,3-trifluoro-2-hydroxypropyl)piperazine-1-carboxylate
CID 121515816
Tert-butyl 2-methyl-4-(4,4,4-trifluoro-2-hydroxybutyl)piperazine-1-carboxylate
CID 121520282
tert-Butyl 4-(3,3,3-trifluoropropyl)-1-piperazine-carboxylate
CID 22633053
Tert-butyl 4-(3-fluoro-2-hydroxypropyl)piperazine-1-carboxylate
CID 57029399
tert-butyl 4-[(2R)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate
CID 58080176
tert-butyl 4-[(2S)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate
CID 58080207

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1-carboxylate (CID 97114228) is tert-butyl 4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C[C@H](O)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1-carboxylate?
The InChIKey is XBKVJYQPAPIZEZ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21F3N2O3/c1-11(2,3)20-10(19)17-6-4-16(5-7-17)8-9(18)12(13,14)15/h9,18H,4-8H2,1-3H3/t9-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1-carboxylate?
tert-butyl 4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1-carboxylate has a molecular weight of 298.30 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1-carboxylate is sourced from PubChem (CID 97114228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).