5-oxo-1-(3,3,3-trifluoropropylcarbamoyl)piperazine-2-carboxylic acid

C9H12F3N3O4 — CID 107438716

IUPAC5-oxo-1-(3,3,3-trifluoropropylcarbamoyl)piperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)NCCC(F)(F)F)C(C(=O)O)CN1
InChIInChI=1S/C9H12F3N3O4/c10-9(11,12)1-2-13-8(19)15-4-6(16)14-3-5(15)7(17)18/h5H,1-4H2,(H,13,19)(H,14,16)(H,17,18)
InChIKeyVSFGVZZWOMIZRI-UHFFFAOYSA-N
MW283.21 g/mol
LogP-0.47
Rot. Bonds3

About 5-oxo-1-(3,3,3-trifluoropropylcarbamoyl)piperazine-2-carboxylic acid

5-oxo-1-(3,3,3-trifluoropropylcarbamoyl)piperazine-2-carboxylic acid (PubChem CID 107438716) has the molecular formula C9H12F3N3O4 and a molecular weight of 283.21 g/mol. Its IUPAC name is 5-oxo-1-(3,3,3-trifluoropropylcarbamoyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-(3,3,3-trifluoropropylcarbamoyl)piperazine-2-carboxylic acid
PubChem CID107438716
Molecular FormulaC9H12F3N3O4
Molecular Weight283.21 g/mol
Exact Mass283.08
IUPAC Name5-oxo-1-(3,3,3-trifluoropropylcarbamoyl)piperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)NCCC(F)(F)F)C(C(=O)O)CN1
InChIInChI=1S/C9H12F3N3O4/c10-9(11,12)1-2-13-8(19)15-4-6(16)14-3-5(15)7(17)18/h5H,1-4H2,(H,13,19)(H,14,16)(H,17,18)
InChIKeyVSFGVZZWOMIZRI-UHFFFAOYSA-N
XLogP-0.47
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-(3,3,3-trifluoropropylcarbamoyl)piperazine-2-carboxylic acid?
The IUPAC name of 5-oxo-1-(3,3,3-trifluoropropylcarbamoyl)piperazine-2-carboxylic acid (CID 107438716) is 5-oxo-1-(3,3,3-trifluoropropylcarbamoyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 5-oxo-1-(3,3,3-trifluoropropylcarbamoyl)piperazine-2-carboxylic acid?
The canonical SMILES for 5-oxo-1-(3,3,3-trifluoropropylcarbamoyl)piperazine-2-carboxylic acid is O=C1CN(C(=O)NCCC(F)(F)F)C(C(=O)O)CN1.
What is the InChIKey of 5-oxo-1-(3,3,3-trifluoropropylcarbamoyl)piperazine-2-carboxylic acid?
The InChIKey is VSFGVZZWOMIZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O4/c10-9(11,12)1-2-13-8(19)15-4-6(16)14-3-5(15)7(17)18/h5H,1-4H2,(H,13,19)(H,14,16)(H,17,18).
What are the key properties of 5-oxo-1-(3,3,3-trifluoropropylcarbamoyl)piperazine-2-carboxylic acid?
5-oxo-1-(3,3,3-trifluoropropylcarbamoyl)piperazine-2-carboxylic acid has a molecular weight of 283.21 g/mol, XLogP of -0.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-(3,3,3-trifluoropropylcarbamoyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 107438716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).