1-(2,2-difluoroethylcarbamoyl)-5-oxopiperazine-2-carboxylic acid

C8H11F2N3O4 — CID 107439091

IUPAC1-(2,2-difluoroethylcarbamoyl)-5-oxopiperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)NCC(F)F)C(C(=O)O)CN1
InChIInChI=1S/C8H11F2N3O4/c9-5(10)2-12-8(17)13-3-6(14)11-1-4(13)7(15)16/h4-5H,1-3H2,(H,11,14)(H,12,17)(H,15,16)
InChIKeyNUUJPGYUFOLBBA-UHFFFAOYSA-N
MW251.19 g/mol
LogP-1.15
Rot. Bonds3

About 1-(2,2-difluoroethylcarbamoyl)-5-oxopiperazine-2-carboxylic acid

1-(2,2-difluoroethylcarbamoyl)-5-oxopiperazine-2-carboxylic acid (PubChem CID 107439091) has the molecular formula C8H11F2N3O4 and a molecular weight of 251.19 g/mol. Its IUPAC name is 1-(2,2-difluoroethylcarbamoyl)-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-difluoroethylcarbamoyl)-5-oxopiperazine-2-carboxylic acid
PubChem CID107439091
Molecular FormulaC8H11F2N3O4
Molecular Weight251.19 g/mol
Exact Mass251.07
IUPAC Name1-(2,2-difluoroethylcarbamoyl)-5-oxopiperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)NCC(F)F)C(C(=O)O)CN1
InChIInChI=1S/C8H11F2N3O4/c9-5(10)2-12-8(17)13-3-6(14)11-1-4(13)7(15)16/h4-5H,1-3H2,(H,11,14)(H,12,17)(H,15,16)
InChIKeyNUUJPGYUFOLBBA-UHFFFAOYSA-N
XLogP-1.15
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethylcarbamoyl)-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-(2,2-difluoroethylcarbamoyl)-5-oxopiperazine-2-carboxylic acid (CID 107439091) is 1-(2,2-difluoroethylcarbamoyl)-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-(2,2-difluoroethylcarbamoyl)-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-(2,2-difluoroethylcarbamoyl)-5-oxopiperazine-2-carboxylic acid is O=C1CN(C(=O)NCC(F)F)C(C(=O)O)CN1.
What is the InChIKey of 1-(2,2-difluoroethylcarbamoyl)-5-oxopiperazine-2-carboxylic acid?
The InChIKey is NUUJPGYUFOLBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3O4/c9-5(10)2-12-8(17)13-3-6(14)11-1-4(13)7(15)16/h4-5H,1-3H2,(H,11,14)(H,12,17)(H,15,16).
What are the key properties of 1-(2,2-difluoroethylcarbamoyl)-5-oxopiperazine-2-carboxylic acid?
1-(2,2-difluoroethylcarbamoyl)-5-oxopiperazine-2-carboxylic acid has a molecular weight of 251.19 g/mol, XLogP of -1.15, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethylcarbamoyl)-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107439091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).