3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-3-carboxylic acid

C13H20F3NO4 — CID 63134263

IUPAC3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(C(=O)CCOCC(F)(F)F)C1
InChIInChI=1S/C13H20F3NO4/c1-2-12(11(19)20)5-3-6-17(8-12)10(18)4-7-21-9-13(14,15)16/h2-9H2,1H3,(H,19,20)
InChIKeyAUPQVOBJFJRKPW-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.06
Rot. Bonds6

About 3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-3-carboxylic acid

3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-3-carboxylic acid (PubChem CID 63134263) has the molecular formula C13H20F3NO4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-3-carboxylic acid
PubChem CID63134263
Molecular FormulaC13H20F3NO4
Molecular Weight311.30 g/mol
Exact Mass311.13
IUPAC Name3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(C(=O)CCOCC(F)(F)F)C1
InChIInChI=1S/C13H20F3NO4/c1-2-12(11(19)20)5-3-6-17(8-12)10(18)4-7-21-9-13(14,15)16/h2-9H2,1H3,(H,19,20)
InChIKeyAUPQVOBJFJRKPW-UHFFFAOYSA-N
XLogP2.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.06
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 3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-3-carboxylic acid (CID 63134263) is 3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(C(=O)CCOCC(F)(F)F)C1.
What is the InChIKey of 3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-3-carboxylic acid?
The InChIKey is AUPQVOBJFJRKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO4/c1-2-12(11(19)20)5-3-6-17(8-12)10(18)4-7-21-9-13(14,15)16/h2-9H2,1H3,(H,19,20).
What are the key properties of 3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-3-carboxylic acid?
3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-3-carboxylic acid has a molecular weight of 311.30 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 63134263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).