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

C9H11F4N3O4 — CID 106294987

IUPAC5-oxo-1-(2,2,3,3-tetrafluoropropylcarbamoyl)piperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)NCC(F)(F)C(F)F)C(C(=O)O)CN1
InChIInChI=1S/C9H11F4N3O4/c10-7(11)9(12,13)3-15-8(20)16-2-5(17)14-1-4(16)6(18)19/h4,7H,1-3H2,(H,14,17)(H,15,20)(H,18,19)
InChIKeyDNVUVSFGMHBGIR-UHFFFAOYSA-N
MW301.20 g/mol
LogP-0.52
Rot. Bonds4

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

5-oxo-1-(2,2,3,3-tetrafluoropropylcarbamoyl)piperazine-2-carboxylic acid (PubChem CID 106294987) has the molecular formula C9H11F4N3O4 and a molecular weight of 301.20 g/mol. Its IUPAC name is 5-oxo-1-(2,2,3,3-tetrafluoropropylcarbamoyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-(2,2,3,3-tetrafluoropropylcarbamoyl)piperazine-2-carboxylic acid
PubChem CID106294987
Molecular FormulaC9H11F4N3O4
Molecular Weight301.20 g/mol
Exact Mass301.07
IUPAC Name5-oxo-1-(2,2,3,3-tetrafluoropropylcarbamoyl)piperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)NCC(F)(F)C(F)F)C(C(=O)O)CN1
InChIInChI=1S/C9H11F4N3O4/c10-7(11)9(12,13)3-15-8(20)16-2-5(17)14-1-4(16)6(18)19/h4,7H,1-3H2,(H,14,17)(H,15,20)(H,18,19)
InChIKeyDNVUVSFGMHBGIR-UHFFFAOYSA-N
XLogP-0.52
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-(2,2,3,3-tetrafluoropropylcarbamoyl)piperazine-2-carboxylic acid?
The IUPAC name of 5-oxo-1-(2,2,3,3-tetrafluoropropylcarbamoyl)piperazine-2-carboxylic acid (CID 106294987) is 5-oxo-1-(2,2,3,3-tetrafluoropropylcarbamoyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 5-oxo-1-(2,2,3,3-tetrafluoropropylcarbamoyl)piperazine-2-carboxylic acid?
The canonical SMILES for 5-oxo-1-(2,2,3,3-tetrafluoropropylcarbamoyl)piperazine-2-carboxylic acid is O=C1CN(C(=O)NCC(F)(F)C(F)F)C(C(=O)O)CN1.
What is the InChIKey of 5-oxo-1-(2,2,3,3-tetrafluoropropylcarbamoyl)piperazine-2-carboxylic acid?
The InChIKey is DNVUVSFGMHBGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F4N3O4/c10-7(11)9(12,13)3-15-8(20)16-2-5(17)14-1-4(16)6(18)19/h4,7H,1-3H2,(H,14,17)(H,15,20)(H,18,19).
What are the key properties of 5-oxo-1-(2,2,3,3-tetrafluoropropylcarbamoyl)piperazine-2-carboxylic acid?
5-oxo-1-(2,2,3,3-tetrafluoropropylcarbamoyl)piperazine-2-carboxylic acid has a molecular weight of 301.20 g/mol, XLogP of -0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-(2,2,3,3-tetrafluoropropylcarbamoyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 106294987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).