4-amino-5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid

C11H18F3N3O3 — CID 64890114

IUPAC4-amino-5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid
SMILESNC(CCC(=O)O)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H18F3N3O3/c12-11(13,14)7-16-3-5-17(6-4-16)10(20)8(15)1-2-9(18)19/h8H,1-7,15H2,(H,18,19)
InChIKeyGLKHPVQUGZJNEJ-UHFFFAOYSA-N
MW297.28 g/mol
LogP-0.12
Rot. Bonds5

About 4-amino-5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid

4-amino-5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid (PubChem CID 64890114) has the molecular formula C11H18F3N3O3 and a molecular weight of 297.28 g/mol. Its IUPAC name is 4-amino-5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid.

Molecular Properties

Compound Name4-amino-5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid
PubChem CID64890114
Molecular FormulaC11H18F3N3O3
Molecular Weight297.28 g/mol
Exact Mass297.13
IUPAC Name4-amino-5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid
SMILESNC(CCC(=O)O)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H18F3N3O3/c12-11(13,14)7-16-3-5-17(6-4-16)10(20)8(15)1-2-9(18)19/h8H,1-7,15H2,(H,18,19)
InChIKeyGLKHPVQUGZJNEJ-UHFFFAOYSA-N
XLogP-0.12
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid?
The IUPAC name of 4-amino-5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid (CID 64890114) is 4-amino-5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid.
What is the SMILES notation for 4-amino-5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid?
The canonical SMILES for 4-amino-5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid is NC(CCC(=O)O)C(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 4-amino-5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid?
The InChIKey is GLKHPVQUGZJNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O3/c12-11(13,14)7-16-3-5-17(6-4-16)10(20)8(15)1-2-9(18)19/h8H,1-7,15H2,(H,18,19).
What are the key properties of 4-amino-5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid?
4-amino-5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid has a molecular weight of 297.28 g/mol, XLogP of -0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid is sourced from PubChem (CID 64890114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).