(2S)-2-amino-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid

C13H24F3N3O3 — CID 134519817

IUPAC(2S)-2-amino-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
SMILESCC[C@H](N)C(=O)N1C[C@@H](C)N(C)[C@@H](C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H23N3O.C2HF3O2/c1-5-10(12)11(15)14-6-8(2)13(4)9(3)7-14;3-2(4,5)1(6)7/h8-10H,5-7,12H2,1-4H3;(H,6,7)/t8-,9+,10-;/m0./s1
InChIKeyKSZJWUDQJZVVSC-JYNKJOSWSA-N
MW327.35 g/mol
LogP0.91
Rot. Bonds2

About (2S)-2-amino-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid

(2S)-2-amino-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 134519817) has the molecular formula C13H24F3N3O3 and a molecular weight of 327.35 g/mol. Its IUPAC name is (2S)-2-amino-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
PubChem CID134519817
Molecular FormulaC13H24F3N3O3
Molecular Weight327.35 g/mol
Exact Mass327.18
IUPAC Name(2S)-2-amino-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
SMILESCC[C@H](N)C(=O)N1C[C@@H](C)N(C)[C@@H](C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H23N3O.C2HF3O2/c1-5-10(12)11(15)14-6-8(2)13(4)9(3)7-14;3-2(4,5)1(6)7/h8-10H,5-7,12H2,1-4H3;(H,6,7)/t8-,9+,10-;/m0./s1
InChIKeyKSZJWUDQJZVVSC-JYNKJOSWSA-N
XLogP0.91
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid (CID 134519817) is (2S)-2-amino-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid is CC[C@H](N)C(=O)N1C[C@@H](C)N(C)[C@@H](C)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is KSZJWUDQJZVVSC-JYNKJOSWSA-N. The full InChI is InChI=1S/C11H23N3O.C2HF3O2/c1-5-10(12)11(15)14-6-8(2)13(4)9(3)7-14;3-2(4,5)1(6)7/h8-10H,5-7,12H2,1-4H3;(H,6,7)/t8-,9+,10-;/m0./s1.
What are the key properties of (2S)-2-amino-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid?
(2S)-2-amino-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 327.35 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134519817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).