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

C13H22F3NO3 — CID 114431889

IUPAC4-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-2-carboxylic acid
SMILESCCC1CCN(CCCOCC(F)(F)F)C(C(=O)O)C1
InChIInChI=1S/C13H22F3NO3/c1-2-10-4-6-17(11(8-10)12(18)19)5-3-7-20-9-13(14,15)16/h10-11H,2-9H2,1H3,(H,18,19)
InChIKeyXFDYFXOMBZKHFE-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.53
Rot. Bonds7

About 4-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-2-carboxylic acid

4-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-2-carboxylic acid (PubChem CID 114431889) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 4-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-2-carboxylic acid
PubChem CID114431889
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Name4-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-2-carboxylic acid
SMILESCCC1CCN(CCCOCC(F)(F)F)C(C(=O)O)C1
InChIInChI=1S/C13H22F3NO3/c1-2-10-4-6-17(11(8-10)12(18)19)5-3-7-20-9-13(14,15)16/h10-11H,2-9H2,1H3,(H,18,19)
InChIKeyXFDYFXOMBZKHFE-UHFFFAOYSA-N
XLogP2.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.53
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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Related Compounds

4-ethyl-1-(3-methoxypropyl)piperidine-2-carboxylic acid
CID 114431008
4-ethyl-1-(4-hydroxybutyl)piperidine-2-carboxylic acid
CID 114431447
4-ethyl-1-pent-4-enylpiperidine-2-carboxylic acid
CID 114431232
4-ethyl-1-hept-6-enylpiperidine-2-carboxylic acid
CID 107007902
1-[2-(dimethylamino)ethyl]-4-ethylpiperidine-2-carboxylic acid
CID 114431248
4-ethyl-1-(2-methylpropyl)piperidine-2-carboxylic acid
CID 114430632
1-(cyclopentylmethyl)-4-ethylpiperidine-2-carboxylic acid
CID 114431174
methyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine-2-carboxylate
CID 112581477
4-ethyl-1-[3-oxo-3-(propan-2-ylamino)propyl]piperidine-2-carboxylic acid
CID 114430884
4-ethyl-1-(3-propoxypropanoyl)piperidine-2-carboxylic acid
CID 114427347
4-methyl-1-(2-propoxyethyl)piperidine-2-carboxylic acid
CID 106454824
4-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid
CID 114427428

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-2-carboxylic acid?
The IUPAC name of 4-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-2-carboxylic acid (CID 114431889) is 4-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-2-carboxylic acid?
The canonical SMILES for 4-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-2-carboxylic acid is CCC1CCN(CCCOCC(F)(F)F)C(C(=O)O)C1.
What is the InChIKey of 4-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-2-carboxylic acid?
The InChIKey is XFDYFXOMBZKHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-2-10-4-6-17(11(8-10)12(18)19)5-3-7-20-9-13(14,15)16/h10-11H,2-9H2,1H3,(H,18,19).
What are the key properties of 4-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-2-carboxylic acid?
4-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-2-carboxylic acid has a molecular weight of 297.32 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 114431889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).