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

C9H13F3N2O3 — CID 80996020

IUPAC3,3,3-trifluoro-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]propanoic acid
SMILESCN1CCN(CC(C(=O)O)C(F)(F)F)CC1=O
InChIInChI=1S/C9H13F3N2O3/c1-13-2-3-14(5-7(13)15)4-6(8(16)17)9(10,11)12/h6H,2-5H2,1H3,(H,16,17)
InChIKeyMWSNAVNIYYAYDB-UHFFFAOYSA-N
MW254.21 g/mol
LogP0.02
Rot. Bonds3

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

3,3,3-trifluoro-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]propanoic acid (PubChem CID 80996020) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]propanoic acid
PubChem CID80996020
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name3,3,3-trifluoro-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]propanoic acid
SMILESCN1CCN(CC(C(=O)O)C(F)(F)F)CC1=O
InChIInChI=1S/C9H13F3N2O3/c1-13-2-3-14(5-7(13)15)4-6(8(16)17)9(10,11)12/h6H,2-5H2,1H3,(H,16,17)
InChIKeyMWSNAVNIYYAYDB-UHFFFAOYSA-N
XLogP0.02
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 50.02
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-[(4-methyl-3-oxopiperazin-1-yl)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]propanoic acid (CID 80996020) is 3,3,3-trifluoro-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]propanoic acid is CN1CCN(CC(C(=O)O)C(F)(F)F)CC1=O.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]propanoic acid?
The InChIKey is MWSNAVNIYYAYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-13-2-3-14(5-7(13)15)4-6(8(16)17)9(10,11)12/h6H,2-5H2,1H3,(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]propanoic acid?
3,3,3-trifluoro-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]propanoic acid has a molecular weight of 254.21 g/mol, XLogP of 0.02, 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-[(4-methyl-3-oxopiperazin-1-yl)methyl]propanoic acid is sourced from PubChem (CID 80996020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).