(2S)-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]pentanoic acid

C12H20F3N3O3 — CID 107566898

IUPAC(2S)-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)N1CCN(CC(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C12H20F3N3O3/c1-2-3-9(10(19)20)16-11(21)18-6-4-17(5-7-18)8-12(13,14)15/h9H,2-8H2,1H3,(H,16,21)(H,19,20)/t9-/m0/s1
InChIKeyZVHVQOCYIFZXEI-VIFPVBQESA-N
MW311.30 g/mol
LogP1.13
Rot. Bonds5

About (2S)-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]pentanoic acid

(2S)-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]pentanoic acid (PubChem CID 107566898) has the molecular formula C12H20F3N3O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is (2S)-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]pentanoic acid
PubChem CID107566898
Molecular FormulaC12H20F3N3O3
Molecular Weight311.30 g/mol
Exact Mass311.15
IUPAC Name(2S)-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)N1CCN(CC(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C12H20F3N3O3/c1-2-3-9(10(19)20)16-11(21)18-6-4-17(5-7-18)8-12(13,14)15/h9H,2-8H2,1H3,(H,16,21)(H,19,20)/t9-/m0/s1
InChIKeyZVHVQOCYIFZXEI-VIFPVBQESA-N
XLogP1.13
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]pentanoic acid (CID 107566898) is (2S)-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]pentanoic acid is CCC[C@H](NC(=O)N1CCN(CC(F)(F)F)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]pentanoic acid?
The InChIKey is ZVHVQOCYIFZXEI-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20F3N3O3/c1-2-3-9(10(19)20)16-11(21)18-6-4-17(5-7-18)8-12(13,14)15/h9H,2-8H2,1H3,(H,16,21)(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]pentanoic acid?
(2S)-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]pentanoic acid has a molecular weight of 311.30 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 107566898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).