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

C12H19F3N2O4 — CID 104598254

IUPAC2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C12H19F3N2O4/c1-11(9(18)19)4-2-3-6-17(11)10(20)16-5-7-21-8-12(13,14)15/h2-8H2,1H3,(H,16,20)(H,18,19)
InChIKeySHPSANOUOWFWJF-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.60
Rot. Bonds5

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

2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid (PubChem CID 104598254) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid
PubChem CID104598254
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C12H19F3N2O4/c1-11(9(18)19)4-2-3-6-17(11)10(20)16-5-7-21-8-12(13,14)15/h2-8H2,1H3,(H,16,20)(H,18,19)
InChIKeySHPSANOUOWFWJF-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
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 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid?
The IUPAC name of 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid (CID 104598254) is 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid is CC1(C(=O)O)CCCCN1C(=O)NCCOCC(F)(F)F.
What is the InChIKey of 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid?
The InChIKey is SHPSANOUOWFWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-11(9(18)19)4-2-3-6-17(11)10(20)16-5-7-21-8-12(13,14)15/h2-8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid?
2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid has a molecular weight of 312.29 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 104598254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).