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

C10H16F3N3O3 — CID 55140781

IUPAC3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H16F3N3O3/c11-10(12,13)7-15-3-5-16(6-4-15)9(19)14-2-1-8(17)18/h1-7H2,(H,14,19)(H,17,18)
InChIKeyXJUKCKSNEBQESI-UHFFFAOYSA-N
MW283.25 g/mol
LogP0.35
Rot. Bonds4

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

3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid (PubChem CID 55140781) has the molecular formula C10H16F3N3O3 and a molecular weight of 283.25 g/mol. Its IUPAC name is 3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid
PubChem CID55140781
Molecular FormulaC10H16F3N3O3
Molecular Weight283.25 g/mol
Exact Mass283.11
IUPAC Name3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H16F3N3O3/c11-10(12,13)7-15-3-5-16(6-4-15)9(19)14-2-1-8(17)18/h1-7H2,(H,14,19)(H,17,18)
InChIKeyXJUKCKSNEBQESI-UHFFFAOYSA-N
XLogP0.35
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid (CID 55140781) is 3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid?
The InChIKey is XJUKCKSNEBQESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O3/c11-10(12,13)7-15-3-5-16(6-4-15)9(19)14-2-1-8(17)18/h1-7H2,(H,14,19)(H,17,18).
What are the key properties of 3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid?
3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid has a molecular weight of 283.25 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 55140781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).