3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid

C11H18F3N3O3 — CID 62969872

IUPAC3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H18F3N3O3/c1-8(6-9(18)19)15-10(20)17-4-2-16(3-5-17)7-11(12,13)14/h8H,2-7H2,1H3,(H,15,20)(H,18,19)
InChIKeyLGPDHHMUMXYPLJ-UHFFFAOYSA-N
MW297.28 g/mol
LogP0.74
Rot. Bonds4

About 3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid

3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid (PubChem CID 62969872) has the molecular formula C11H18F3N3O3 and a molecular weight of 297.28 g/mol. Its IUPAC name is 3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid
PubChem CID62969872
Molecular FormulaC11H18F3N3O3
Molecular Weight297.28 g/mol
Exact Mass297.13
IUPAC Name3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H18F3N3O3/c1-8(6-9(18)19)15-10(20)17-4-2-16(3-5-17)7-11(12,13)14/h8H,2-7H2,1H3,(H,15,20)(H,18,19)
InChIKeyLGPDHHMUMXYPLJ-UHFFFAOYSA-N
XLogP0.74
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-4-methylpentan-2-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 97240768
2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid
CID 62971616
(2S)-3-hydroxy-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid
CID 62969693
(2R)-3-hydroxy-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid
CID 80756389
3-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 55003133
[(2S)-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]carbamic acid
CID 174209880
3-(thiomorpholine-4-carbonylamino)butanoic acid
CID 61200427
2-(methylamino)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 61260523
3-(ethylamino)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one
CID 62838357
3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid
CID 61202728
3-[(4-hydroxypiperidine-1-carbonyl)amino]butanoic acid
CID 61191657
2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
CID 61260522

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid (CID 62969872) is 3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid?
The InChIKey is LGPDHHMUMXYPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O3/c1-8(6-9(18)19)15-10(20)17-4-2-16(3-5-17)7-11(12,13)14/h8H,2-7H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid?
3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid has a molecular weight of 297.28 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 62969872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).