3,3,3-trifluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]propanoic acid

C13H21F3N2O4 — CID 104933616

IUPAC3,3,3-trifluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCN(CC(C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O4/c1-12(2,3)22-11(21)18-6-4-17(5-7-18)8-9(10(19)20)13(14,15)16/h9H,4-8H2,1-3H3,(H,19,20)
InChIKeyYAEHDZQGKBFIAA-UHFFFAOYSA-N
MW326.32 g/mol
LogP1.80
Rot. Bonds3

About 3,3,3-trifluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]propanoic acid

3,3,3-trifluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]propanoic acid (PubChem CID 104933616) has the molecular formula C13H21F3N2O4 and a molecular weight of 326.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]propanoic acid
PubChem CID104933616
Molecular FormulaC13H21F3N2O4
Molecular Weight326.32 g/mol
Exact Mass326.15
IUPAC Name3,3,3-trifluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCN(CC(C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O4/c1-12(2,3)22-11(21)18-6-4-17(5-7-18)8-9(10(19)20)13(14,15)16/h9H,4-8H2,1-3H3,(H,19,20)
InChIKeyYAEHDZQGKBFIAA-UHFFFAOYSA-N
XLogP1.80
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]propanoic acid (CID 104933616) is 3,3,3-trifluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]propanoic acid is CC(C)(C)OC(=O)N1CCN(CC(C(=O)O)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]propanoic acid?
The InChIKey is YAEHDZQGKBFIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O4/c1-12(2,3)22-11(21)18-6-4-17(5-7-18)8-9(10(19)20)13(14,15)16/h9H,4-8H2,1-3H3,(H,19,20).
What are the key properties of 3,3,3-trifluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]propanoic acid?
3,3,3-trifluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]propanoic acid has a molecular weight of 326.32 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]propanoic acid is sourced from PubChem (CID 104933616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).