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

C12H19F3N2O4 — CID 107071668

IUPAC3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)NCCOCC(F)(F)F)C1C(=O)O
InChIInChI=1S/C12H19F3N2O4/c1-8-3-2-5-17(9(8)10(18)19)11(20)16-4-6-21-7-12(13,14)15/h8-9H,2-7H2,1H3,(H,16,20)(H,18,19)
InChIKeyHRFOZWRQYKCECA-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.46
Rot. Bonds5

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

3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid (PubChem CID 107071668) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid
PubChem CID107071668
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)NCCOCC(F)(F)F)C1C(=O)O
InChIInChI=1S/C12H19F3N2O4/c1-8-3-2-5-17(9(8)10(18)19)11(20)16-4-6-21-7-12(13,14)15/h8-9H,2-7H2,1H3,(H,16,20)(H,18,19)
InChIKeyHRFOZWRQYKCECA-UHFFFAOYSA-N
XLogP1.46
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.46
H-Bond Donors ≤ 52
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-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid (CID 107071668) is 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid is CC1CCCN(C(=O)NCCOCC(F)(F)F)C1C(=O)O.
What is the InChIKey of 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid?
The InChIKey is HRFOZWRQYKCECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-8-3-2-5-17(9(8)10(18)19)11(20)16-4-6-21-7-12(13,14)15/h8-9H,2-7H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid?
3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid has a molecular weight of 312.29 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 107071668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).