2-hydroxy-3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid

C10H16F3N3O4 — CID 66165736

IUPAC2-hydroxy-3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)C(O)CNC(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H16F3N3O4/c11-10(12,13)6-15-1-3-16(4-2-15)9(20)14-5-7(17)8(18)19/h7,17H,1-6H2,(H,14,20)(H,18,19)
InChIKeyGKIGBXYNUODBRG-UHFFFAOYSA-N
MW299.25 g/mol
LogP-0.68
Rot. Bonds4

About 2-hydroxy-3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid

2-hydroxy-3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid (PubChem CID 66165736) has the molecular formula C10H16F3N3O4 and a molecular weight of 299.25 g/mol. Its IUPAC name is 2-hydroxy-3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid
PubChem CID66165736
Molecular FormulaC10H16F3N3O4
Molecular Weight299.25 g/mol
Exact Mass299.11
IUPAC Name2-hydroxy-3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)C(O)CNC(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H16F3N3O4/c11-10(12,13)6-15-1-3-16(4-2-15)9(20)14-5-7(17)8(18)19/h7,17H,1-6H2,(H,14,20)(H,18,19)
InChIKeyGKIGBXYNUODBRG-UHFFFAOYSA-N
XLogP-0.68
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid?
The IUPAC name of 2-hydroxy-3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid (CID 66165736) is 2-hydroxy-3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-hydroxy-3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-hydroxy-3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid is O=C(O)C(O)CNC(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-hydroxy-3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid?
The InChIKey is GKIGBXYNUODBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O4/c11-10(12,13)6-15-1-3-16(4-2-15)9(20)14-5-7(17)8(18)19/h7,17H,1-6H2,(H,14,20)(H,18,19).
What are the key properties of 2-hydroxy-3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid?
2-hydroxy-3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid has a molecular weight of 299.25 g/mol, XLogP of -0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 66165736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).