1-[2-(2-phenylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid

C15H19NO3S — CID 63031975

IUPAC1-[2-(2-phenylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CSCCc2ccccc2)C1
InChIInChI=1S/C15H19NO3S/c17-14(16-8-6-13(10-16)15(18)19)11-20-9-7-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,19)
InChIKeyWAUJRLYDJRNWNW-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.90
Rot. Bonds6

About 1-[2-(2-phenylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid

1-[2-(2-phenylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 63031975) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-[2-(2-phenylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-phenylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID63031975
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name1-[2-(2-phenylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CSCCc2ccccc2)C1
InChIInChI=1S/C15H19NO3S/c17-14(16-8-6-13(10-16)15(18)19)11-20-9-7-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,19)
InChIKeyWAUJRLYDJRNWNW-UHFFFAOYSA-N
XLogP1.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-(2-phenylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-phenylethylsulfanyl)ethanone
CID 106671247
1-[4-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone
CID 60956543
1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid
CID 63032493
1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone
CID 43422150
1-[2-[acetyl(2-phenylethyl)amino]acetyl]pyrrolidine-3-carboxylic acid
CID 120533930
1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 43119516
1-(3-phenylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63032265
1-[2-(2-phenylethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119355127
(3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid
CID 119174108
(3S)-1-[3-(4-chlorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 124700361
1-[(E)-3-methyl-5-phenylpent-2-enoyl]pyrrolidine-3-carboxylic acid
CID 132969360
1-[2-[2-(aminomethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid
CID 81322694

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-phenylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-phenylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid (CID 63031975) is 1-[2-(2-phenylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-phenylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-phenylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)CSCCc2ccccc2)C1.
What is the InChIKey of 1-[2-(2-phenylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WAUJRLYDJRNWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c17-14(16-8-6-13(10-16)15(18)19)11-20-9-7-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,19).
What are the key properties of 1-[2-(2-phenylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid?
1-[2-(2-phenylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 293.39 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-phenylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63031975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).