1-(3-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylic acid

C15H21NO4S — CID 63149283

IUPAC1-(3-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(S(=O)(=O)c2cccc(C)c2)C1
InChIInChI=1S/C15H21NO4S/c1-3-7-15(14(17)18)8-9-16(11-15)21(19,20)13-6-4-5-12(2)10-13/h4-6,10H,3,7-9,11H2,1-2H3,(H,17,18)
InChIKeyDZZVUDUSZLKKQK-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.26
Rot. Bonds5

About 1-(3-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylic acid

1-(3-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 63149283) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 1-(3-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylic acid
PubChem CID63149283
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name1-(3-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(S(=O)(=O)c2cccc(C)c2)C1
InChIInChI=1S/C15H21NO4S/c1-3-7-15(14(17)18)8-9-16(11-15)21(19,20)13-6-4-5-12(2)10-13/h4-6,10H,3,7-9,11H2,1-2H3,(H,17,18)
InChIKeyDZZVUDUSZLKKQK-UHFFFAOYSA-N
XLogP2.26
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 63125722
3-propyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid
CID 55165191
3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 63135546
1-(3,4-difluorophenyl)sulfonyl-3-ethylpyrrolidine-3-carboxylic acid
CID 63149274
[3-methyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 120777216
1-(methylsulfonylmethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid
CID 82838688
1-(ethoxycarbonylsulfamoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 114462628
1-(2,5-dimethylbenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145288
(3R)-1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid
CID 97143108
(3S,4R)-1-(3-fluorophenyl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 135115337
4-ethyl-1-pyridin-3-ylsulfonylpiperidine-4-carboxylic acid
CID 63125638
1-[2-(3-bromophenyl)acetyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63146140

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylic acid (CID 63149283) is 1-(3-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(S(=O)(=O)c2cccc(C)c2)C1.
What is the InChIKey of 1-(3-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is DZZVUDUSZLKKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-7-15(14(17)18)8-9-16(11-15)21(19,20)13-6-4-5-12(2)10-13/h4-6,10H,3,7-9,11H2,1-2H3,(H,17,18).
What are the key properties of 1-(3-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylic acid?
1-(3-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63149283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).