3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid

C9H13F3N2O3 — CID 55049397

IUPAC3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CC(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H13F3N2O3/c10-9(11,12)6-13-1-3-14(4-2-13)7(15)5-8(16)17/h1-6H2,(H,16,17)
InChIKeyZUYFHDPLZCRSNR-UHFFFAOYSA-N
MW254.21 g/mol
LogP0.17
Rot. Bonds3

About 3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid

3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid (PubChem CID 55049397) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is 3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
PubChem CID55049397
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CC(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H13F3N2O3/c10-9(11,12)6-13-1-3-14(4-2-13)7(15)5-8(16)17/h1-6H2,(H,16,17)
InChIKeyZUYFHDPLZCRSNR-UHFFFAOYSA-N
XLogP0.17
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-Methylpiperazin-1-yl)-3-oxopropanoic acid
CID 2051413
3-[4-(Trifluoromethyl)piperazin-1-yl]propanoic acid
CID 174410674
3-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]propanoic acid
CID 43397216
3-[4-[3-(2,2,2-Trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid
CID 43522015
3-[4-(3,3,3-Trifluoropropanoyl)piperazin-1-yl]propanoic acid
CID 43522208
3-[4-(Trifluoroacetyl)piperazin-1-yl]propanoic acid
CID 54898365
3-Oxo-3-[propyl(2,2,2-trifluoroethyl)amino]propanoic acid
CID 62229905
3-[[2-(Dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
CID 62231608
1-[4-(2,2,2-Trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 62971966
3-[4-(4,4,4-Trifluorobutanoyl)piperazin-1-yl]propanoic acid
CID 65712107
3-[4-(3,3,3-Trifluoropropanoyl)piperazin-1-yl]propanoic acid;hydrochloride
CID 72154864
3,3,3-Trifluoro-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]propanoic acid
CID 80996020

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid (CID 55049397) is 3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid is O=C(O)CC(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid?
The InChIKey is ZUYFHDPLZCRSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c10-9(11,12)6-13-1-3-14(4-2-13)7(15)5-8(16)17/h1-6H2,(H,16,17).
What are the key properties of 3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid?
3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid has a molecular weight of 254.21 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 55049397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).