2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid

C10H13F3N2O4 — CID 80996415

IUPAC2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESCCN1CCN(CC(C(=O)O)C(F)(F)F)C(=O)C1=O
InChIInChI=1S/C10H13F3N2O4/c1-2-14-3-4-15(8(17)7(14)16)5-6(9(18)19)10(11,12)13/h6H,2-5H2,1H3,(H,18,19)
InChIKeyVEQSVXQDVWTVGG-UHFFFAOYSA-N
MW282.22 g/mol
LogP-0.06
Rot. Bonds4

About 2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid

2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 80996415) has the molecular formula C10H13F3N2O4 and a molecular weight of 282.22 g/mol. Its IUPAC name is 2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID80996415
Molecular FormulaC10H13F3N2O4
Molecular Weight282.22 g/mol
Exact Mass282.08
IUPAC Name2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESCCN1CCN(CC(C(=O)O)C(F)(F)F)C(=O)C1=O
InChIInChI=1S/C10H13F3N2O4/c1-2-14-3-4-15(8(17)7(14)16)5-6(9(18)19)10(11,12)13/h6H,2-5H2,1H3,(H,18,19)
InChIKeyVEQSVXQDVWTVGG-UHFFFAOYSA-N
XLogP-0.06
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1,4-Di(trifluoroacetyl)piperazine-2-carboxylic acid
CID 129780271
2-(Difluoromethyl)piperazine-1,2,4-tricarboxylic acid
CID 176888026
3-[4-(3,3,3-Trifluoropropanoyl)piperazin-1-yl]propanoic acid
CID 43522208
3-[4-(Trifluoroacetyl)piperazin-1-yl]propanoic acid
CID 54898365
3-[[2-(Dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
CID 62231608
2-Methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
CID 62968411
3-[4-(3,3,3-Trifluoropropanoyl)piperazin-1-yl]propanoic acid;hydrochloride
CID 72154864
3-[4-(2-Amino-3,3,3-trifluoro-2-methylpropanoyl)piperazin-1-yl]propanoic acid
CID 79805089
3,3,3-Trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanoic acid
CID 80995891
3,3,3-Trifluoro-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]propanoic acid
CID 80996020
3,3,3-Trifluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]propanoic acid
CID 80996123
3,3,3-Trifluoro-2-[(3-oxopiperazin-1-yl)methyl]propanoic acid
CID 80996317

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid (CID 80996415) is 2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid is CCN1CCN(CC(C(=O)O)C(F)(F)F)C(=O)C1=O.
What is the InChIKey of 2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is VEQSVXQDVWTVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O4/c1-2-14-3-4-15(8(17)7(14)16)5-6(9(18)19)10(11,12)13/h6H,2-5H2,1H3,(H,18,19).
What are the key properties of 2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 282.22 g/mol, XLogP of -0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 80996415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).