2-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid

C14H19NO2S — CID 43803548

IUPAC2-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid
SMILESCSc1ccc(C(C)(C(=O)O)N2CCCC2)cc1
InChIInChI=1S/C14H19NO2S/c1-14(13(16)17,15-9-3-4-10-15)11-5-7-12(18-2)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,16,17)
InChIKeyUBXZMGTZUKXRRH-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.80
Rot. Bonds4

About 2-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid

2-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid (PubChem CID 43803548) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid.

Molecular Properties

Compound Name2-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid
PubChem CID43803548
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name2-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid
SMILESCSc1ccc(C(C)(C(=O)O)N2CCCC2)cc1
InChIInChI=1S/C14H19NO2S/c1-14(13(16)17,15-9-3-4-10-15)11-5-7-12(18-2)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,16,17)
InChIKeyUBXZMGTZUKXRRH-UHFFFAOYSA-N
XLogP2.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid?
The IUPAC name of 2-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid (CID 43803548) is 2-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid.
What is the SMILES notation for 2-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid?
The canonical SMILES for 2-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid is CSc1ccc(C(C)(C(=O)O)N2CCCC2)cc1.
What is the InChIKey of 2-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid?
The InChIKey is UBXZMGTZUKXRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-14(13(16)17,15-9-3-4-10-15)11-5-7-12(18-2)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,16,17).
What are the key properties of 2-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid?
2-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid has a molecular weight of 265.38 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid is sourced from PubChem (CID 43803548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).