tert-butyl (2S)-2-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate

C13H23F3N2O2 — CID 118931423

IUPACtert-butyl (2S)-2-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate
SMILESC[C@H]1CN(CCC(F)(F)F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23F3N2O2/c1-10-9-17(6-5-13(14,15)16)7-8-18(10)11(19)20-12(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyWPDHPXYZYQHMRC-JTQLQIEISA-N
MW296.33 g/mol
LogP2.88
Rot. Bonds2

About tert-butyl (2S)-2-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate

tert-butyl (2S)-2-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate (PubChem CID 118931423) has the molecular formula C13H23F3N2O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is tert-butyl (2S)-2-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate
PubChem CID118931423
Molecular FormulaC13H23F3N2O2
Molecular Weight296.33 g/mol
Exact Mass296.17
IUPAC Nametert-butyl (2S)-2-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate
SMILESC[C@H]1CN(CCC(F)(F)F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23F3N2O2/c1-10-9-17(6-5-13(14,15)16)7-8-18(10)11(19)20-12(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyWPDHPXYZYQHMRC-JTQLQIEISA-N
XLogP2.88
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate (CID 118931423) is tert-butyl (2S)-2-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate is C[C@H]1CN(CCC(F)(F)F)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate?
The InChIKey is WPDHPXYZYQHMRC-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23F3N2O2/c1-10-9-17(6-5-13(14,15)16)7-8-18(10)11(19)20-12(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate?
tert-butyl (2S)-2-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate has a molecular weight of 296.33 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate is sourced from PubChem (CID 118931423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).