3-methyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid

C15H21NO2S — CID 65064359

IUPAC3-methyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCSc1ccc(C(C)N2CCC(C)(C(=O)O)C2)cc1
InChIInChI=1S/C15H21NO2S/c1-11(12-4-6-13(19-3)7-5-12)16-9-8-15(2,10-16)14(17)18/h4-7,11H,8-10H2,1-3H3,(H,17,18)
InChIKeyXFMUAVHPDMWZKE-UHFFFAOYSA-N
MW279.41 g/mol
LogP3.27
Rot. Bonds4

About 3-methyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 65064359) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is 3-methyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID65064359
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Name3-methyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCSc1ccc(C(C)N2CCC(C)(C(=O)O)C2)cc1
InChIInChI=1S/C15H21NO2S/c1-11(12-4-6-13(19-3)7-5-12)16-9-8-15(2,10-16)14(17)18/h4-7,11H,8-10H2,1-3H3,(H,17,18)
InChIKeyXFMUAVHPDMWZKE-UHFFFAOYSA-N
XLogP3.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid (CID 65064359) is 3-methyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid is CSc1ccc(C(C)N2CCC(C)(C(=O)O)C2)cc1.
What is the InChIKey of 3-methyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XFMUAVHPDMWZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-11(12-4-6-13(19-3)7-5-12)16-9-8-15(2,10-16)14(17)18/h4-7,11H,8-10H2,1-3H3,(H,17,18).
What are the key properties of 3-methyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 279.41 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65064359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).