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

C13H22F3NO3 — CID 83197848

IUPAC2-methyl-2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(CCOCC(F)(F)F)C1
InChIInChI=1S/C13H22F3NO3/c1-12(2,11(18)19)10-4-3-5-17(8-10)6-7-20-9-13(14,15)16/h10H,3-9H2,1-2H3,(H,18,19)
InChIKeyFMJAUJVXNISNRL-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.39
Rot. Bonds6

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

2-methyl-2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]propanoic acid (PubChem CID 83197848) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 2-methyl-2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]propanoic acid
PubChem CID83197848
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Name2-methyl-2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(CCOCC(F)(F)F)C1
InChIInChI=1S/C13H22F3NO3/c1-12(2,11(18)19)10-4-3-5-17(8-10)6-7-20-9-13(14,15)16/h10H,3-9H2,1-2H3,(H,18,19)
InChIKeyFMJAUJVXNISNRL-UHFFFAOYSA-N
XLogP2.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.39
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-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]propanoic acid (CID 83197848) is 2-methyl-2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]propanoic acid is CC(C)(C(=O)O)C1CCCN(CCOCC(F)(F)F)C1.
What is the InChIKey of 2-methyl-2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]propanoic acid?
The InChIKey is FMJAUJVXNISNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-12(2,11(18)19)10-4-3-5-17(8-10)6-7-20-9-13(14,15)16/h10H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 2-methyl-2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]propanoic acid?
2-methyl-2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]propanoic acid has a molecular weight of 297.32 g/mol, XLogP of 2.39, 6 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-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 83197848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).