2-ethyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid

C11H17F3N2O3S — CID 103996301

IUPAC2-ethyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C11H17F3N2O3S/c1-2-10(8(17)18)4-3-6-16(10)9(19)15-5-7-20-11(12,13)14/h2-7H2,1H3,(H,15,19)(H,17,18)
InChIKeyBAJQJXYXEZVBGT-UHFFFAOYSA-N
MW314.33 g/mol
LogP2.28
Rot. Bonds5

About 2-ethyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid

2-ethyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 103996301) has the molecular formula C11H17F3N2O3S and a molecular weight of 314.33 g/mol. Its IUPAC name is 2-ethyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID103996301
Molecular FormulaC11H17F3N2O3S
Molecular Weight314.33 g/mol
Exact Mass314.09
IUPAC Name2-ethyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C11H17F3N2O3S/c1-2-10(8(17)18)4-3-6-16(10)9(19)15-5-7-20-11(12,13)14/h2-7H2,1H3,(H,15,19)(H,17,18)
InChIKeyBAJQJXYXEZVBGT-UHFFFAOYSA-N
XLogP2.28
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 52.28
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-ethyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid (CID 103996301) is 2-ethyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(=O)NCCSC(F)(F)F.
What is the InChIKey of 2-ethyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BAJQJXYXEZVBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3S/c1-2-10(8(17)18)4-3-6-16(10)9(19)15-5-7-20-11(12,13)14/h2-7H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-ethyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
2-ethyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 314.33 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 103996301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).