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

C12H20F3N3O3 — CID 62970398

IUPAC2-methyl-3-[methyl-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)N1CCN(CC(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C12H20F3N3O3/c1-9(10(19)20)7-16(2)11(21)18-5-3-17(4-6-18)8-12(13,14)15/h9H,3-8H2,1-2H3,(H,19,20)
InChIKeyFRTNFOADSHLTPS-UHFFFAOYSA-N
MW311.30 g/mol
LogP0.94
Rot. Bonds4

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

2-methyl-3-[methyl-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid (PubChem CID 62970398) has the molecular formula C12H20F3N3O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid
PubChem CID62970398
Molecular FormulaC12H20F3N3O3
Molecular Weight311.30 g/mol
Exact Mass311.15
IUPAC Name2-methyl-3-[methyl-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)N1CCN(CC(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C12H20F3N3O3/c1-9(10(19)20)7-16(2)11(21)18-5-3-17(4-6-18)8-12(13,14)15/h9H,3-8H2,1-2H3,(H,19,20)
InChIKeyFRTNFOADSHLTPS-UHFFFAOYSA-N
XLogP0.94
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid (CID 62970398) is 2-methyl-3-[methyl-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid is CC(CN(C)C(=O)N1CCN(CC(F)(F)F)CC1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid?
The InChIKey is FRTNFOADSHLTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O3/c1-9(10(19)20)7-16(2)11(21)18-5-3-17(4-6-18)8-12(13,14)15/h9H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-3-[methyl-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid?
2-methyl-3-[methyl-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid has a molecular weight of 311.30 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 62970398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).