2-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-2-carboxylic acid

C13H24N2O3S — CID 113363999

IUPAC2-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)NCCCCSC
InChIInChI=1S/C13H24N2O3S/c1-3-13(11(16)17)7-6-9-15(13)12(18)14-8-4-5-10-19-2/h3-10H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyXYKJIVMEZIYFPT-UHFFFAOYSA-N
MW288.41 g/mol
LogP2.17
Rot. Bonds7

About 2-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-2-carboxylic acid

2-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 113363999) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 2-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID113363999
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name2-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)NCCCCSC
InChIInChI=1S/C13H24N2O3S/c1-3-13(11(16)17)7-6-9-15(13)12(18)14-8-4-5-10-19-2/h3-10H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyXYKJIVMEZIYFPT-UHFFFAOYSA-N
XLogP2.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.17
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-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 113363999) is 2-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(=O)NCCCCSC.
What is the InChIKey of 2-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is XYKJIVMEZIYFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-3-13(11(16)17)7-6-9-15(13)12(18)14-8-4-5-10-19-2/h3-10H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-2-carboxylic acid?
2-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 288.41 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 113363999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).