3-[4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperazin-1-yl]propanoic acid

C11H18F3N3O3 — CID 79805089

IUPAC3-[4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperazin-1-yl]propanoic acid
SMILESCC(N)(C(=O)N1CCN(CCC(=O)O)CC1)C(F)(F)F
InChIInChI=1S/C11H18F3N3O3/c1-10(15,11(12,13)14)9(20)17-6-4-16(5-7-17)3-2-8(18)19/h2-7,15H2,1H3,(H,18,19)
InChIKeyCTBHJVBMRATIBY-UHFFFAOYSA-N
MW297.28 g/mol
LogP-0.12
Rot. Bonds4

About 3-[4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperazin-1-yl]propanoic acid

3-[4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperazin-1-yl]propanoic acid (PubChem CID 79805089) has the molecular formula C11H18F3N3O3 and a molecular weight of 297.28 g/mol. Its IUPAC name is 3-[4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperazin-1-yl]propanoic acid
PubChem CID79805089
Molecular FormulaC11H18F3N3O3
Molecular Weight297.28 g/mol
Exact Mass297.13
IUPAC Name3-[4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperazin-1-yl]propanoic acid
SMILESCC(N)(C(=O)N1CCN(CCC(=O)O)CC1)C(F)(F)F
InChIInChI=1S/C11H18F3N3O3/c1-10(15,11(12,13)14)9(20)17-6-4-16(5-7-17)3-2-8(18)19/h2-7,15H2,1H3,(H,18,19)
InChIKeyCTBHJVBMRATIBY-UHFFFAOYSA-N
XLogP-0.12
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-Dimethyl-1-(piperazin-1-yl)propan-1-one; trifluoroacetic acid
CID 154577427
N-tert-butyl-2-piperazin-1-ylacetamide;2,2,2-trifluoroacetic acid
CID 69793201
(2S)-2-amino-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 134519817
2-amino-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 134519819
2-Amino-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one;2,2,2-trifluoroacetic acid
CID 134519821
2-methyl-1-[(2R)-2-methylpiperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 172777635
2-methyl-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 172777636
2-Methyl-1-(2-methylpiperazin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid
CID 174972312
2-Methyl-1-piperazin-1-ylpropan-1-one;2,2,2-trifluoroacetic acid
CID 175748723
1-[(2R,6S)-2,6-dimethylpiperazin-1-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid
CID 175805331
3-[4-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-1-yl]propanoic acid
CID 43522396
3-[Tert-butyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid
CID 54926000

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperazin-1-yl]propanoic acid (CID 79805089) is 3-[4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperazin-1-yl]propanoic acid is CC(N)(C(=O)N1CCN(CCC(=O)O)CC1)C(F)(F)F.
What is the InChIKey of 3-[4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperazin-1-yl]propanoic acid?
The InChIKey is CTBHJVBMRATIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O3/c1-10(15,11(12,13)14)9(20)17-6-4-16(5-7-17)3-2-8(18)19/h2-7,15H2,1H3,(H,18,19).
What are the key properties of 3-[4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperazin-1-yl]propanoic acid?
3-[4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperazin-1-yl]propanoic acid has a molecular weight of 297.28 g/mol, XLogP of -0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 79805089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).