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

C12H20FNO3S — CID 119258821

IUPAC1-(3-butylsulfanylpropanoyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCCCCSCCC(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C12H20FNO3S/c1-2-3-7-18-8-4-10(15)14-6-5-12(13,9-14)11(16)17/h2-9H2,1H3,(H,16,17)
InChIKeyVNAMJXZLYLFTBK-UHFFFAOYSA-N
MW277.36 g/mol
LogP1.93
Rot. Bonds7

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

1-(3-butylsulfanylpropanoyl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119258821) has the molecular formula C12H20FNO3S and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-(3-butylsulfanylpropanoyl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-butylsulfanylpropanoyl)-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119258821
Molecular FormulaC12H20FNO3S
Molecular Weight277.36 g/mol
Exact Mass277.11
IUPAC Name1-(3-butylsulfanylpropanoyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCCCCSCCC(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C12H20FNO3S/c1-2-3-7-18-8-4-10(15)14-6-5-12(13,9-14)11(16)17/h2-9H2,1H3,(H,16,17)
InChIKeyVNAMJXZLYLFTBK-UHFFFAOYSA-N
XLogP1.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.93
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-butylsulfanylpropanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-butylsulfanylpropanoyl)-3-fluoropyrrolidine-3-carboxylic acid (CID 119258821) is 1-(3-butylsulfanylpropanoyl)-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-butylsulfanylpropanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-butylsulfanylpropanoyl)-3-fluoropyrrolidine-3-carboxylic acid is CCCCSCCC(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-(3-butylsulfanylpropanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is VNAMJXZLYLFTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO3S/c1-2-3-7-18-8-4-10(15)14-6-5-12(13,9-14)11(16)17/h2-9H2,1H3,(H,16,17).
What are the key properties of 1-(3-butylsulfanylpropanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
1-(3-butylsulfanylpropanoyl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butylsulfanylpropanoyl)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).