5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-3-carboxylic acid

C13H20F4N2O4 — CID 122123623

IUPAC5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NCCOCC(F)(F)C(F)F)C1
InChIInChI=1S/C13H20F4N2O4/c1-8-4-9(10(20)21)6-19(5-8)12(22)18-2-3-23-7-13(16,17)11(14)15/h8-9,11H,2-7H2,1H3,(H,18,22)(H,20,21)
InChIKeyKIDYVJLXWVRHNU-UHFFFAOYSA-N
MW344.31 g/mol
LogP1.66
Rot. Bonds7

About 5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-3-carboxylic acid

5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 122123623) has the molecular formula C13H20F4N2O4 and a molecular weight of 344.31 g/mol. Its IUPAC name is 5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID122123623
Molecular FormulaC13H20F4N2O4
Molecular Weight344.31 g/mol
Exact Mass344.14
IUPAC Name5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NCCOCC(F)(F)C(F)F)C1
InChIInChI=1S/C13H20F4N2O4/c1-8-4-9(10(20)21)6-19(5-8)12(22)18-2-3-23-7-13(16,17)11(14)15/h8-9,11H,2-7H2,1H3,(H,18,22)(H,20,21)
InChIKeyKIDYVJLXWVRHNU-UHFFFAOYSA-N
XLogP1.66
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxybutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid
CID 122122316
1-(4-methoxybutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid
CID 122122197
5-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122122695
1-[(3-ethoxy-4-methylpentyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123015
5-methyl-1-[3-(2-phenylethoxy)propylcarbamoyl]piperidine-3-carboxylic acid
CID 122122348
5-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122122309
5-methyl-1-(2-phenylethylcarbamoyl)piperidine-3-carboxylic acid
CID 122121841
5-methyl-1-(2,2,3,3-tetrafluoropropanoyl)piperidine-3-carboxylic acid
CID 122118908
1-[(3-methoxy-2-methylpropyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122852
5-methyl-1-[3-(2-phenylmethoxyethoxy)propylcarbamoyl]piperidine-3-carboxylic acid
CID 122123416
(3S,4S)-1-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114128611
1-[(7-methoxy-7-oxoheptyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122282

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-3-carboxylic acid (CID 122123623) is 5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)NCCOCC(F)(F)C(F)F)C1.
What is the InChIKey of 5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is KIDYVJLXWVRHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F4N2O4/c1-8-4-9(10(20)21)6-19(5-8)12(22)18-2-3-23-7-13(16,17)11(14)15/h8-9,11H,2-7H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-3-carboxylic acid?
5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 344.31 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122123623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).