2-methyl-2-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-3-yl]propanoic acid

C12H18F3NO4 — CID 83198264

IUPAC2-methyl-2-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-3-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C12H18F3NO4/c1-11(2,9(17)18)8-4-3-5-16(6-8)10(19)20-7-12(13,14)15/h8H,3-7H2,1-2H3,(H,17,18)
InChIKeyJUJAKMKPENAPQT-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.51
Rot. Bonds3

About 2-methyl-2-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-3-yl]propanoic acid

2-methyl-2-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-3-yl]propanoic acid (PubChem CID 83198264) has the molecular formula C12H18F3NO4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 2-methyl-2-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-3-yl]propanoic acid
PubChem CID83198264
Molecular FormulaC12H18F3NO4
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Name2-methyl-2-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-3-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C12H18F3NO4/c1-11(2,9(17)18)8-4-3-5-16(6-8)10(19)20-7-12(13,14)15/h8H,3-7H2,1-2H3,(H,17,18)
InChIKeyJUJAKMKPENAPQT-UHFFFAOYSA-N
XLogP2.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-3-yl]propanoic acid (CID 83198264) is 2-methyl-2-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-3-yl]propanoic acid is CC(C)(C(=O)O)C1CCCN(C(=O)OCC(F)(F)F)C1.
What is the InChIKey of 2-methyl-2-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-3-yl]propanoic acid?
The InChIKey is JUJAKMKPENAPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO4/c1-11(2,9(17)18)8-4-3-5-16(6-8)10(19)20-7-12(13,14)15/h8H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-2-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-3-yl]propanoic acid?
2-methyl-2-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-3-yl]propanoic acid has a molecular weight of 297.27 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 83198264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).