3,3,3-trifluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]propanoic acid

C11H17F3N2O3 — CID 80996123

IUPAC3,3,3-trifluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]propanoic acid
SMILESCN1CCN(CC(C(=O)O)C(F)(F)F)C(C)(C)C1=O
InChIInChI=1S/C11H17F3N2O3/c1-10(2)9(19)15(3)4-5-16(10)6-7(8(17)18)11(12,13)14/h7H,4-6H2,1-3H3,(H,17,18)
InChIKeyVULKRKPJLQCPLD-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.80
Rot. Bonds3

About 3,3,3-trifluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]propanoic acid

3,3,3-trifluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]propanoic acid (PubChem CID 80996123) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]propanoic acid
PubChem CID80996123
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name3,3,3-trifluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]propanoic acid
SMILESCN1CCN(CC(C(=O)O)C(F)(F)F)C(C)(C)C1=O
InChIInChI=1S/C11H17F3N2O3/c1-10(2)9(19)15(3)4-5-16(10)6-7(8(17)18)11(12,13)14/h7H,4-6H2,1-3H3,(H,17,18)
InChIKeyVULKRKPJLQCPLD-UHFFFAOYSA-N
XLogP0.80
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]propanoic acid (CID 80996123) is 3,3,3-trifluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]propanoic acid is CN1CCN(CC(C(=O)O)C(F)(F)F)C(C)(C)C1=O.
What is the InChIKey of 3,3,3-trifluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]propanoic acid?
The InChIKey is VULKRKPJLQCPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c1-10(2)9(19)15(3)4-5-16(10)6-7(8(17)18)11(12,13)14/h7H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 3,3,3-trifluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]propanoic acid?
3,3,3-trifluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]propanoic acid has a molecular weight of 282.26 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]propanoic acid is sourced from PubChem (CID 80996123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).