2-[(2S,5S)-4-methyl-6-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazin-2-yl]acetic acid

C10H14F3N3O4 — CID 59445956

IUPAC2-[(2S,5S)-4-methyl-6-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazin-2-yl]acetic acid
SMILESCN1C[C@H](CC(=O)O)NC(=O)[C@@H]1CNC(=O)C(F)(F)F
InChIInChI=1S/C10H14F3N3O4/c1-16-4-5(2-7(17)18)15-8(19)6(16)3-14-9(20)10(11,12)13/h5-6H,2-4H2,1H3,(H,14,20)(H,15,19)(H,17,18)/t5-,6-/m0/s1
InChIKeyDBEDJUMODOETMR-WDSKDSINSA-N
MW297.23 g/mol
LogP-1.06
Rot. Bonds4

About 2-[(2S,5S)-4-methyl-6-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazin-2-yl]acetic acid

2-[(2S,5S)-4-methyl-6-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazin-2-yl]acetic acid (PubChem CID 59445956) has the molecular formula C10H14F3N3O4 and a molecular weight of 297.23 g/mol. Its IUPAC name is 2-[(2S,5S)-4-methyl-6-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,5S)-4-methyl-6-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazin-2-yl]acetic acid
PubChem CID59445956
Molecular FormulaC10H14F3N3O4
Molecular Weight297.23 g/mol
Exact Mass297.09
IUPAC Name2-[(2S,5S)-4-methyl-6-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazin-2-yl]acetic acid
SMILESCN1C[C@H](CC(=O)O)NC(=O)[C@@H]1CNC(=O)C(F)(F)F
InChIInChI=1S/C10H14F3N3O4/c1-16-4-5(2-7(17)18)15-8(19)6(16)3-14-9(20)10(11,12)13/h5-6H,2-4H2,1H3,(H,14,20)(H,15,19)(H,17,18)/t5-,6-/m0/s1
InChIKeyDBEDJUMODOETMR-WDSKDSINSA-N
XLogP-1.06
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S)-4-methyl-6-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,5S)-4-methyl-6-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazin-2-yl]acetic acid (CID 59445956) is 2-[(2S,5S)-4-methyl-6-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,5S)-4-methyl-6-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,5S)-4-methyl-6-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazin-2-yl]acetic acid is CN1C[C@H](CC(=O)O)NC(=O)[C@@H]1CNC(=O)C(F)(F)F.
What is the InChIKey of 2-[(2S,5S)-4-methyl-6-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazin-2-yl]acetic acid?
The InChIKey is DBEDJUMODOETMR-WDSKDSINSA-N. The full InChI is InChI=1S/C10H14F3N3O4/c1-16-4-5(2-7(17)18)15-8(19)6(16)3-14-9(20)10(11,12)13/h5-6H,2-4H2,1H3,(H,14,20)(H,15,19)(H,17,18)/t5-,6-/m0/s1.
What are the key properties of 2-[(2S,5S)-4-methyl-6-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazin-2-yl]acetic acid?
2-[(2S,5S)-4-methyl-6-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazin-2-yl]acetic acid has a molecular weight of 297.23 g/mol, XLogP of -1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5S)-4-methyl-6-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazin-2-yl]acetic acid is sourced from PubChem (CID 59445956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).