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

C14H24F3NO3 — CID 83200139

IUPAC2-methyl-2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(CCCOCC(F)(F)F)C1
InChIInChI=1S/C14H24F3NO3/c1-13(2,12(19)20)11-5-3-6-18(9-11)7-4-8-21-10-14(15,16)17/h11H,3-10H2,1-2H3,(H,19,20)
InChIKeyYGFAXYPCGNNXTE-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.78
Rot. Bonds7

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

2-methyl-2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]propanoic acid (PubChem CID 83200139) has the molecular formula C14H24F3NO3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-methyl-2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]propanoic acid
PubChem CID83200139
Molecular FormulaC14H24F3NO3
Molecular Weight311.34 g/mol
Exact Mass311.17
IUPAC Name2-methyl-2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(CCCOCC(F)(F)F)C1
InChIInChI=1S/C14H24F3NO3/c1-13(2,12(19)20)11-5-3-6-18(9-11)7-4-8-21-10-14(15,16)17/h11H,3-10H2,1-2H3,(H,19,20)
InChIKeyYGFAXYPCGNNXTE-UHFFFAOYSA-N
XLogP2.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]propanoic acid (CID 83200139) is 2-methyl-2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]propanoic acid is CC(C)(C(=O)O)C1CCCN(CCCOCC(F)(F)F)C1.
What is the InChIKey of 2-methyl-2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]propanoic acid?
The InChIKey is YGFAXYPCGNNXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NO3/c1-13(2,12(19)20)11-5-3-6-18(9-11)7-4-8-21-10-14(15,16)17/h11H,3-10H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]propanoic acid?
2-methyl-2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 311.34 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 83200139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).