2-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid

C10H15F3N2O3S — CID 106431336

IUPAC2-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C10H15F3N2O3S/c1-6-7(8(16)17)2-4-15(6)9(18)14-3-5-19-10(11,12)13/h6-7H,2-5H2,1H3,(H,14,18)(H,16,17)
InChIKeyYUAHROITQJJFBW-UHFFFAOYSA-N
MW300.30 g/mol
LogP1.74
Rot. Bonds4

About 2-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid

2-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 106431336) has the molecular formula C10H15F3N2O3S and a molecular weight of 300.30 g/mol. Its IUPAC name is 2-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID106431336
Molecular FormulaC10H15F3N2O3S
Molecular Weight300.30 g/mol
Exact Mass300.08
IUPAC Name2-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C10H15F3N2O3S/c1-6-7(8(16)17)2-4-15(6)9(18)14-3-5-19-10(11,12)13/h6-7H,2-5H2,1H3,(H,14,18)(H,16,17)
InChIKeyYUAHROITQJJFBW-UHFFFAOYSA-N
XLogP1.74
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 51.74
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-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 106431336) is 2-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1C(=O)NCCSC(F)(F)F.
What is the InChIKey of 2-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YUAHROITQJJFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O3S/c1-6-7(8(16)17)2-4-15(6)9(18)14-3-5-19-10(11,12)13/h6-7H,2-5H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 2-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
2-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 300.30 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106431336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).