1-[2-(2-methoxyethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H16F3NO4S — CID 63710498

IUPAC1-[2-(2-methoxyethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOCCSCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H16F3NO4S/c1-19-4-5-20-6-8(16)15-3-2-10(7-15,9(17)18)11(12,13)14/h2-7H2,1H3,(H,17,18)
InChIKeyUUFAROMDIYYHHI-UHFFFAOYSA-N
MW315.31 g/mol
LogP1.23
Rot. Bonds6

About 1-[2-(2-methoxyethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[2-(2-methoxyethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63710498) has the molecular formula C11H16F3NO4S and a molecular weight of 315.31 g/mol. Its IUPAC name is 1-[2-(2-methoxyethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methoxyethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63710498
Molecular FormulaC11H16F3NO4S
Molecular Weight315.31 g/mol
Exact Mass315.08
IUPAC Name1-[2-(2-methoxyethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOCCSCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H16F3NO4S/c1-19-4-5-20-6-8(16)15-3-2-10(7-15,9(17)18)11(12,13)14/h2-7H2,1H3,(H,17,18)
InChIKeyUUFAROMDIYYHHI-UHFFFAOYSA-N
XLogP1.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-methoxyethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-methoxyethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63710498) is 1-[2-(2-methoxyethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methoxyethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-methoxyethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COCCSCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[2-(2-methoxyethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UUFAROMDIYYHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO4S/c1-19-4-5-20-6-8(16)15-3-2-10(7-15,9(17)18)11(12,13)14/h2-7H2,1H3,(H,17,18).
What are the key properties of 1-[2-(2-methoxyethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[2-(2-methoxyethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 315.31 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63710498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).