5-oxo-1-(5,5,5-trifluoropentylcarbamoyl)piperazine-2-carboxylic acid

C11H16F3N3O4 — CID 107439094

IUPAC5-oxo-1-(5,5,5-trifluoropentylcarbamoyl)piperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)NCCCCC(F)(F)F)C(C(=O)O)CN1
InChIInChI=1S/C11H16F3N3O4/c12-11(13,14)3-1-2-4-15-10(21)17-6-8(18)16-5-7(17)9(19)20/h7H,1-6H2,(H,15,21)(H,16,18)(H,19,20)
InChIKeyRDUYAOMULZZKMQ-UHFFFAOYSA-N
MW311.26 g/mol
LogP0.31
Rot. Bonds5

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

5-oxo-1-(5,5,5-trifluoropentylcarbamoyl)piperazine-2-carboxylic acid (PubChem CID 107439094) has the molecular formula C11H16F3N3O4 and a molecular weight of 311.26 g/mol. Its IUPAC name is 5-oxo-1-(5,5,5-trifluoropentylcarbamoyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-(5,5,5-trifluoropentylcarbamoyl)piperazine-2-carboxylic acid
PubChem CID107439094
Molecular FormulaC11H16F3N3O4
Molecular Weight311.26 g/mol
Exact Mass311.11
IUPAC Name5-oxo-1-(5,5,5-trifluoropentylcarbamoyl)piperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)NCCCCC(F)(F)F)C(C(=O)O)CN1
InChIInChI=1S/C11H16F3N3O4/c12-11(13,14)3-1-2-4-15-10(21)17-6-8(18)16-5-7(17)9(19)20/h7H,1-6H2,(H,15,21)(H,16,18)(H,19,20)
InChIKeyRDUYAOMULZZKMQ-UHFFFAOYSA-N
XLogP0.31
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 50.31
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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Related Compounds

(2S)-1-(2,2,2-trifluoroacetyl)piperazine-2-carboxylic acid
CID 149739810
Nickel(2+);2-[4-(6,6,6-trifluorohexylcarbamoyl)piperazin-1-yl]acetic acid
CID 172626091
2-[4-(2,2,2-Trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 62312090
(2S)-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid
CID 62970225
2-[[4-(2,2,2-Trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid
CID 62971614
2-[[4-(2,2,2-Trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid
CID 62971616
2-[[4-(2,2,2-Trifluoroethyl)piperazine-1-carbonyl]amino]pentanoic acid
CID 62971788
2-[4-(3,3,3-Trifluoropropylcarbamoyl)piperazin-1-yl]propanoic acid
CID 63227775
2-[3-Oxo-1-(3,3,3-trifluoropropylcarbamoyl)piperazin-2-yl]acetic acid
CID 64279025
2-[3-Oxo-1-(2,2,2-trifluoroethylcarbamoyl)piperazin-2-yl]acetic acid
CID 64279180
2-[1-[Ethyl(2,2,2-trifluoroethyl)carbamoyl]-3-oxopiperazin-2-yl]acetic acid
CID 64280530
2-Acetamido-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
CID 64582925

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-(5,5,5-trifluoropentylcarbamoyl)piperazine-2-carboxylic acid?
The IUPAC name of 5-oxo-1-(5,5,5-trifluoropentylcarbamoyl)piperazine-2-carboxylic acid (CID 107439094) is 5-oxo-1-(5,5,5-trifluoropentylcarbamoyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 5-oxo-1-(5,5,5-trifluoropentylcarbamoyl)piperazine-2-carboxylic acid?
The canonical SMILES for 5-oxo-1-(5,5,5-trifluoropentylcarbamoyl)piperazine-2-carboxylic acid is O=C1CN(C(=O)NCCCCC(F)(F)F)C(C(=O)O)CN1.
What is the InChIKey of 5-oxo-1-(5,5,5-trifluoropentylcarbamoyl)piperazine-2-carboxylic acid?
The InChIKey is RDUYAOMULZZKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O4/c12-11(13,14)3-1-2-4-15-10(21)17-6-8(18)16-5-7(17)9(19)20/h7H,1-6H2,(H,15,21)(H,16,18)(H,19,20).
What are the key properties of 5-oxo-1-(5,5,5-trifluoropentylcarbamoyl)piperazine-2-carboxylic acid?
5-oxo-1-(5,5,5-trifluoropentylcarbamoyl)piperazine-2-carboxylic acid has a molecular weight of 311.26 g/mol, XLogP of 0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-(5,5,5-trifluoropentylcarbamoyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 107439094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).