(3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid

C16H21NO6S — CID 125135098

IUPAC(3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(OCCCC(=O)N2CC[C@@H](C(=O)O)C2)cc1
InChIInChI=1S/C16H21NO6S/c1-24(21,22)14-6-4-13(5-7-14)23-10-2-3-15(18)17-9-8-12(11-17)16(19)20/h4-7,12H,2-3,8-11H2,1H3,(H,19,20)/t12-/m1/s1
InChIKeyYSVCWWZIXUFFCR-GFCCVEGCSA-N
MW355.41 g/mol
LogP1.18
Rot. Bonds7

About (3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid

(3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 125135098) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is (3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid
PubChem CID125135098
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Name(3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(OCCCC(=O)N2CC[C@@H](C(=O)O)C2)cc1
InChIInChI=1S/C16H21NO6S/c1-24(21,22)14-6-4-13(5-7-14)23-10-2-3-15(18)17-9-8-12(11-17)16(19)20/h4-7,12H,2-3,8-11H2,1H3,(H,19,20)/t12-/m1/s1
InChIKeyYSVCWWZIXUFFCR-GFCCVEGCSA-N
XLogP1.18
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]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-(azepan-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one
CID 51096241
1-[(3R)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
CID 94822355
1-(3-methylpiperazin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride
CID 119580785
6-[4-(4-methylsulfonylphenoxy)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174479
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
CID 119469736
1-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]pyrrolidine-3-carboxylic acid
CID 119355075
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride
CID 119437669
1-(4-amino-2-methylpiperidin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one
CID 122149188
1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
CID 124689221
1-[4-(4-fluorophenoxy)butanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118917
1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
CID 124691614
1-[3-(4-chlorophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 119167136

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid (CID 125135098) is (3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid is CS(=O)(=O)c1ccc(OCCCC(=O)N2CC[C@@H](C(=O)O)C2)cc1.
What is the InChIKey of (3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YSVCWWZIXUFFCR-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-24(21,22)14-6-4-13(5-7-14)23-10-2-3-15(18)17-9-8-12(11-17)16(19)20/h4-7,12H,2-3,8-11H2,1H3,(H,19,20)/t12-/m1/s1.
What are the key properties of (3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 355.41 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125135098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).