5-oxo-1-(4,4,4-trifluorobutylcarbamoyl)piperazine-2-carboxylic acid

C10H14F3N3O4 — CID 107439092

IUPAC5-oxo-1-(4,4,4-trifluorobutylcarbamoyl)piperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)NCCCC(F)(F)F)C(C(=O)O)CN1
InChIInChI=1S/C10H14F3N3O4/c11-10(12,13)2-1-3-14-9(20)16-5-7(17)15-4-6(16)8(18)19/h6H,1-5H2,(H,14,20)(H,15,17)(H,18,19)
InChIKeyFBKGQFFMUZHVKN-UHFFFAOYSA-N
MW297.23 g/mol
LogP-0.08
Rot. Bonds4

About 5-oxo-1-(4,4,4-trifluorobutylcarbamoyl)piperazine-2-carboxylic acid

5-oxo-1-(4,4,4-trifluorobutylcarbamoyl)piperazine-2-carboxylic acid (PubChem CID 107439092) has the molecular formula C10H14F3N3O4 and a molecular weight of 297.23 g/mol. Its IUPAC name is 5-oxo-1-(4,4,4-trifluorobutylcarbamoyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-(4,4,4-trifluorobutylcarbamoyl)piperazine-2-carboxylic acid
PubChem CID107439092
Molecular FormulaC10H14F3N3O4
Molecular Weight297.23 g/mol
Exact Mass297.09
IUPAC Name5-oxo-1-(4,4,4-trifluorobutylcarbamoyl)piperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)NCCCC(F)(F)F)C(C(=O)O)CN1
InChIInChI=1S/C10H14F3N3O4/c11-10(12,13)2-1-3-14-9(20)16-5-7(17)15-4-6(16)8(18)19/h6H,1-5H2,(H,14,20)(H,15,17)(H,18,19)
InChIKeyFBKGQFFMUZHVKN-UHFFFAOYSA-N
XLogP-0.08
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-(4,4,4-trifluorobutylcarbamoyl)piperazine-2-carboxylic acid?
The IUPAC name of 5-oxo-1-(4,4,4-trifluorobutylcarbamoyl)piperazine-2-carboxylic acid (CID 107439092) is 5-oxo-1-(4,4,4-trifluorobutylcarbamoyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 5-oxo-1-(4,4,4-trifluorobutylcarbamoyl)piperazine-2-carboxylic acid?
The canonical SMILES for 5-oxo-1-(4,4,4-trifluorobutylcarbamoyl)piperazine-2-carboxylic acid is O=C1CN(C(=O)NCCCC(F)(F)F)C(C(=O)O)CN1.
What is the InChIKey of 5-oxo-1-(4,4,4-trifluorobutylcarbamoyl)piperazine-2-carboxylic acid?
The InChIKey is FBKGQFFMUZHVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O4/c11-10(12,13)2-1-3-14-9(20)16-5-7(17)15-4-6(16)8(18)19/h6H,1-5H2,(H,14,20)(H,15,17)(H,18,19).
What are the key properties of 5-oxo-1-(4,4,4-trifluorobutylcarbamoyl)piperazine-2-carboxylic acid?
5-oxo-1-(4,4,4-trifluorobutylcarbamoyl)piperazine-2-carboxylic acid has a molecular weight of 297.23 g/mol, XLogP of -0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-(4,4,4-trifluorobutylcarbamoyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 107439092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).