1-(3-ethylsulfanylpropanoyl)-3-fluoropyrrolidine-3-carboxylic acid

C10H16FNO3S — CID 115731689

IUPAC1-(3-ethylsulfanylpropanoyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCCSCCC(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C10H16FNO3S/c1-2-16-6-3-8(13)12-5-4-10(11,7-12)9(14)15/h2-7H2,1H3,(H,14,15)
InChIKeyDPZJPQOOLLWAAA-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.15
Rot. Bonds5

About 1-(3-ethylsulfanylpropanoyl)-3-fluoropyrrolidine-3-carboxylic acid

1-(3-ethylsulfanylpropanoyl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 115731689) has the molecular formula C10H16FNO3S and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-(3-ethylsulfanylpropanoyl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethylsulfanylpropanoyl)-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID115731689
Molecular FormulaC10H16FNO3S
Molecular Weight249.31 g/mol
Exact Mass249.08
IUPAC Name1-(3-ethylsulfanylpropanoyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCCSCCC(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C10H16FNO3S/c1-2-16-6-3-8(13)12-5-4-10(11,7-12)9(14)15/h2-7H2,1H3,(H,14,15)
InChIKeyDPZJPQOOLLWAAA-UHFFFAOYSA-N
XLogP1.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.15
H-Bond Donors ≤ 51
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-(3-ethylsulfanylpropanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-ethylsulfanylpropanoyl)-3-fluoropyrrolidine-3-carboxylic acid (CID 115731689) is 1-(3-ethylsulfanylpropanoyl)-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-ethylsulfanylpropanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-ethylsulfanylpropanoyl)-3-fluoropyrrolidine-3-carboxylic acid is CCSCCC(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-(3-ethylsulfanylpropanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is DPZJPQOOLLWAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FNO3S/c1-2-16-6-3-8(13)12-5-4-10(11,7-12)9(14)15/h2-7H2,1H3,(H,14,15).
What are the key properties of 1-(3-ethylsulfanylpropanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
1-(3-ethylsulfanylpropanoyl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfanylpropanoyl)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 115731689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).