1-[methyl(3,3,3-trifluoropropyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid

C10H14F3N3O4 — CID 107438923

IUPAC1-[methyl(3,3,3-trifluoropropyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
SMILESCN(CCC(F)(F)F)C(=O)N1CC(=O)NCC1C(=O)O
InChIInChI=1S/C10H14F3N3O4/c1-15(3-2-10(11,12)13)9(20)16-5-7(17)14-4-6(16)8(18)19/h6H,2-5H2,1H3,(H,14,17)(H,18,19)
InChIKeyMRUWZBMNQYEPCP-UHFFFAOYSA-N
MW297.23 g/mol
LogP-0.12
Rot. Bonds3

About 1-[methyl(3,3,3-trifluoropropyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid

1-[methyl(3,3,3-trifluoropropyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid (PubChem CID 107438923) has the molecular formula C10H14F3N3O4 and a molecular weight of 297.23 g/mol. Its IUPAC name is 1-[methyl(3,3,3-trifluoropropyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[methyl(3,3,3-trifluoropropyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
PubChem CID107438923
Molecular FormulaC10H14F3N3O4
Molecular Weight297.23 g/mol
Exact Mass297.09
IUPAC Name1-[methyl(3,3,3-trifluoropropyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
SMILESCN(CCC(F)(F)F)C(=O)N1CC(=O)NCC1C(=O)O
InChIInChI=1S/C10H14F3N3O4/c1-15(3-2-10(11,12)13)9(20)16-5-7(17)14-4-6(16)8(18)19/h6H,2-5H2,1H3,(H,14,17)(H,18,19)
InChIKeyMRUWZBMNQYEPCP-UHFFFAOYSA-N
XLogP-0.12
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[methyl(3,3,3-trifluoropropyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-[methyl(3,3,3-trifluoropropyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid (CID 107438923) is 1-[methyl(3,3,3-trifluoropropyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[methyl(3,3,3-trifluoropropyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-[methyl(3,3,3-trifluoropropyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid is CN(CCC(F)(F)F)C(=O)N1CC(=O)NCC1C(=O)O.
What is the InChIKey of 1-[methyl(3,3,3-trifluoropropyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid?
The InChIKey is MRUWZBMNQYEPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O4/c1-15(3-2-10(11,12)13)9(20)16-5-7(17)14-4-6(16)8(18)19/h6H,2-5H2,1H3,(H,14,17)(H,18,19).
What are the key properties of 1-[methyl(3,3,3-trifluoropropyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid?
1-[methyl(3,3,3-trifluoropropyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid has a molecular weight of 297.23 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(3,3,3-trifluoropropyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107438923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).