1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid

C9H12F3N3O4 — CID 107438082

IUPAC1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)N1CC(=O)NCC1C(=O)O
InChIInChI=1S/C9H12F3N3O4/c1-14(4-9(10,11)12)8(19)15-3-6(16)13-2-5(15)7(17)18/h5H,2-4H2,1H3,(H,13,16)(H,17,18)
InChIKeyZRHCHBPWKJVNOV-UHFFFAOYSA-N
MW283.21 g/mol
LogP-0.51
Rot. Bonds2

About 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid

1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid (PubChem CID 107438082) has the molecular formula C9H12F3N3O4 and a molecular weight of 283.21 g/mol. Its IUPAC name is 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
PubChem CID107438082
Molecular FormulaC9H12F3N3O4
Molecular Weight283.21 g/mol
Exact Mass283.08
IUPAC Name1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)N1CC(=O)NCC1C(=O)O
InChIInChI=1S/C9H12F3N3O4/c1-14(4-9(10,11)12)8(19)15-3-6(16)13-2-5(15)7(17)18/h5H,2-4H2,1H3,(H,13,16)(H,17,18)
InChIKeyZRHCHBPWKJVNOV-UHFFFAOYSA-N
XLogP-0.51
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid (CID 107438082) is 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid is CN(CC(F)(F)F)C(=O)N1CC(=O)NCC1C(=O)O.
What is the InChIKey of 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid?
The InChIKey is ZRHCHBPWKJVNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O4/c1-14(4-9(10,11)12)8(19)15-3-6(16)13-2-5(15)7(17)18/h5H,2-4H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid?
1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid has a molecular weight of 283.21 g/mol, XLogP of -0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107438082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).