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

C12H20F3NO3 — CID 83197542

IUPAC2-methyl-2-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-3-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(CC(O)C(F)(F)F)C1
InChIInChI=1S/C12H20F3NO3/c1-11(2,10(18)19)8-4-3-5-16(6-8)7-9(17)12(13,14)15/h8-9,17H,3-7H2,1-2H3,(H,18,19)
InChIKeyAOFCVKNAIWJPFU-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.73
Rot. Bonds4

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

2-methyl-2-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-3-yl]propanoic acid (PubChem CID 83197542) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-methyl-2-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-3-yl]propanoic acid
PubChem CID83197542
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name2-methyl-2-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-3-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(CC(O)C(F)(F)F)C1
InChIInChI=1S/C12H20F3NO3/c1-11(2,10(18)19)8-4-3-5-16(6-8)7-9(17)12(13,14)15/h8-9,17H,3-7H2,1-2H3,(H,18,19)
InChIKeyAOFCVKNAIWJPFU-UHFFFAOYSA-N
XLogP1.73
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-methyl-2-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-3-yl]propanoic acid (CID 83197542) is 2-methyl-2-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-3-yl]propanoic acid is CC(C)(C(=O)O)C1CCCN(CC(O)C(F)(F)F)C1.
What is the InChIKey of 2-methyl-2-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-3-yl]propanoic acid?
The InChIKey is AOFCVKNAIWJPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-11(2,10(18)19)8-4-3-5-16(6-8)7-9(17)12(13,14)15/h8-9,17H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 2-methyl-2-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-3-yl]propanoic acid?
2-methyl-2-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-3-yl]propanoic acid has a molecular weight of 283.29 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 83197542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).