1-pentylsulfonylpyrrolidine-3-carboxylic acid

C10H19NO4S — CID 122068573

IUPAC1-pentylsulfonylpyrrolidine-3-carboxylic acid
SMILESCCCCCS(=O)(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C10H19NO4S/c1-2-3-4-7-16(14,15)11-6-5-9(8-11)10(12)13/h9H,2-8H2,1H3,(H,12,13)
InChIKeyUDGQXLGTIAHBBI-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.91
Rot. Bonds6

About 1-pentylsulfonylpyrrolidine-3-carboxylic acid

1-pentylsulfonylpyrrolidine-3-carboxylic acid (PubChem CID 122068573) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 1-pentylsulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-pentylsulfonylpyrrolidine-3-carboxylic acid
PubChem CID122068573
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name1-pentylsulfonylpyrrolidine-3-carboxylic acid
SMILESCCCCCS(=O)(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C10H19NO4S/c1-2-3-4-7-16(14,15)11-6-5-9(8-11)10(12)13/h9H,2-8H2,1H3,(H,12,13)
InChIKeyUDGQXLGTIAHBBI-UHFFFAOYSA-N
XLogP0.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-pentylsulfonylpyrrolidine-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-(2-cyclopentylethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 122068407
(3S,4S)-4-methyl-1-pentylsulfonylpyrrolidine-3-carboxylic acid
CID 122103892
(3S,4S)-1-(1-butylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952490
1-(cyclobutylmethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 122068595
1-(dibutylsulfamoyl)piperidine-4-carboxylic acid
CID 60857771
1-(1-ethylsulfonylpyrrolidin-3-yl)ethanone
CID 122244984
1-(1-butylsulfonylpiperidine-4-carbonyl)piperidine-2-carboxylic acid
CID 75428768
2-[(1-butylsulfonylpiperidine-4-carbonyl)-methylamino]acetic acid
CID 119171791
1-butylsulfonylpiperidine-4-carbothioamide
CID 39364305
1-(hexylsulfamoyl)piperidine-4-carboxylic acid
CID 60858433
1-butylsulfonylpyrrolidin-3-amine;hydrochloride
CID 119971586
1-(2-pyridin-4-ylethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63032884

Frequently Asked Questions

What is the IUPAC name of 1-pentylsulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-pentylsulfonylpyrrolidine-3-carboxylic acid (CID 122068573) is 1-pentylsulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-pentylsulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-pentylsulfonylpyrrolidine-3-carboxylic acid is CCCCCS(=O)(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-pentylsulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is UDGQXLGTIAHBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-2-3-4-7-16(14,15)11-6-5-9(8-11)10(12)13/h9H,2-8H2,1H3,(H,12,13).
What are the key properties of 1-pentylsulfonylpyrrolidine-3-carboxylic acid?
1-pentylsulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 249.33 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentylsulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122068573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).