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

C12H19F3N2O4 — CID 63834776

IUPAC4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCCOCC(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O4/c1-11(9(18)19)2-5-17(6-3-11)10(20)16-4-7-21-8-12(13,14)15/h2-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyYDCRTECRYQAEOR-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.46
Rot. Bonds5

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

4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-4-carboxylic acid (PubChem CID 63834776) 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-4-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-4-carboxylic acid
PubChem CID63834776
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCCOCC(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O4/c1-11(9(18)19)2-5-17(6-3-11)10(20)16-4-7-21-8-12(13,14)15/h2-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyYDCRTECRYQAEOR-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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Related Compounds

[2-Oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 9059259
4-[Methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid
CID 55260125
4-Methyl-1-(2,2,2-trifluoroethylcarbamoyl)piperidine-4-carboxylic acid
CID 63123399
4-Ethyl-1-(2,2,2-trifluoroethylcarbamoyl)piperidine-4-carboxylic acid
CID 63126792
4-Methyl-1-(3,3,3-trifluoropropylcarbamoyl)piperidine-4-carboxylic acid
CID 63227462
4-Ethyl-1-(3,3,3-trifluoropropylcarbamoyl)piperidine-4-carboxylic acid
CID 63227736
1-(2-Ethoxyethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708369
1-(Oxan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708921
3-Ethyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63832120
1-[2-(2,2,2-Trifluoroethoxy)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 63832650
3-Methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 63832827
3-Methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63834066

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-4-carboxylic acid (CID 63834776) is 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-4-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NCCOCC(F)(F)F)CC1.
What is the InChIKey of 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-4-carboxylic acid?
The InChIKey is YDCRTECRYQAEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-11(9(18)19)2-5-17(6-3-11)10(20)16-4-7-21-8-12(13,14)15/h2-8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-4-carboxylic acid?
4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-4-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-4-carboxylic acid is sourced from PubChem (CID 63834776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).