1-(2-methoxyethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C10H15F3N2O4 — CID 55226701

IUPAC1-(2-methoxyethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOCCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H15F3N2O4/c1-19-5-3-14-8(18)15-4-2-9(6-15,7(16)17)10(11,12)13/h2-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyWCZHDCCSXDDDIL-UHFFFAOYSA-N
MW284.23 g/mol
LogP0.68
Rot. Bonds4

About 1-(2-methoxyethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(2-methoxyethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 55226701) has the molecular formula C10H15F3N2O4 and a molecular weight of 284.23 g/mol. Its IUPAC name is 1-(2-methoxyethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxyethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID55226701
Molecular FormulaC10H15F3N2O4
Molecular Weight284.23 g/mol
Exact Mass284.10
IUPAC Name1-(2-methoxyethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOCCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H15F3N2O4/c1-19-5-3-14-8(18)15-4-2-9(6-15,7(16)17)10(11,12)13/h2-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyWCZHDCCSXDDDIL-UHFFFAOYSA-N
XLogP0.68
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 50.68
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 1-(2-methoxyethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-methoxyethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 55226701) is 1-(2-methoxyethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methoxyethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-methoxyethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COCCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(2-methoxyethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WCZHDCCSXDDDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O4/c1-19-5-3-14-8(18)15-4-2-9(6-15,7(16)17)10(11,12)13/h2-6H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 1-(2-methoxyethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-methoxyethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 284.23 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55226701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).