1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid

C13H14FNO3S — CID 43239495

IUPAC1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)CSc1ccc(F)cc1
InChIInChI=1S/C13H14FNO3S/c14-9-3-5-10(6-4-9)19-8-12(16)15-7-1-2-11(15)13(17)18/h3-6,11H,1-2,7-8H2,(H,17,18)
InChIKeyLZIAFSFPDKUYBT-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.99
Rot. Bonds4

About 1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid

1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid (PubChem CID 43239495) has the molecular formula C13H14FNO3S and a molecular weight of 283.32 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
PubChem CID43239495
Molecular FormulaC13H14FNO3S
Molecular Weight283.32 g/mol
Exact Mass283.07
IUPAC Name1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)CSc1ccc(F)cc1
InChIInChI=1S/C13H14FNO3S/c14-9-3-5-10(6-4-9)19-8-12(16)15-7-1-2-11(15)13(17)18/h3-6,11H,1-2,7-8H2,(H,17,18)
InChIKeyLZIAFSFPDKUYBT-UHFFFAOYSA-N
XLogP1.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid (CID 43239495) is 1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)CSc1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LZIAFSFPDKUYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3S/c14-9-3-5-10(6-4-9)19-8-12(16)15-7-1-2-11(15)13(17)18/h3-6,11H,1-2,7-8H2,(H,17,18).
What are the key properties of 1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid?
1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 283.32 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43239495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).