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

C12H19F3N2O4 — CID 114425595

IUPAC4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid
SMILESCC1CCN(C(=O)NCCOCC(F)(F)F)C(C(=O)O)C1
InChIInChI=1S/C12H19F3N2O4/c1-8-2-4-17(9(6-8)10(18)19)11(20)16-3-5-21-7-12(13,14)15/h8-9H,2-7H2,1H3,(H,16,20)(H,18,19)
InChIKeyWMAFQXHDNNDLGT-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.46
Rot. Bonds5

About 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid

4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid (PubChem CID 114425595) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid
PubChem CID114425595
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid
SMILESCC1CCN(C(=O)NCCOCC(F)(F)F)C(C(=O)O)C1
InChIInChI=1S/C12H19F3N2O4/c1-8-2-4-17(9(6-8)10(18)19)11(20)16-3-5-21-7-12(13,14)15/h8-9H,2-7H2,1H3,(H,16,20)(H,18,19)
InChIKeyWMAFQXHDNNDLGT-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 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid?
The IUPAC name of 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid (CID 114425595) is 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid is CC1CCN(C(=O)NCCOCC(F)(F)F)C(C(=O)O)C1.
What is the InChIKey of 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid?
The InChIKey is WMAFQXHDNNDLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-8-2-4-17(9(6-8)10(18)19)11(20)16-3-5-21-7-12(13,14)15/h8-9H,2-7H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid?
4-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 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 114425595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).