1-(4-butan-2-ylphenyl)sulfonylpyrrolidine-2-carboxylic acid

C15H21NO4S — CID 43237853

IUPAC1-(4-butan-2-ylphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C15H21NO4S/c1-3-11(2)12-6-8-13(9-7-12)21(19,20)16-10-4-5-14(16)15(17)18/h6-9,11,14H,3-5,10H2,1-2H3,(H,17,18)
InChIKeyTVPSIRJPYPNLDO-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.44
Rot. Bonds5

About 1-(4-butan-2-ylphenyl)sulfonylpyrrolidine-2-carboxylic acid

1-(4-butan-2-ylphenyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 43237853) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID43237853
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name1-(4-butan-2-ylphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C15H21NO4S/c1-3-11(2)12-6-8-13(9-7-12)21(19,20)16-10-4-5-14(16)15(17)18/h6-9,11,14H,3-5,10H2,1-2H3,(H,17,18)
InChIKeyTVPSIRJPYPNLDO-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-propylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43237854
(2R)-1-(4-propylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 78923299
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
(2S)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 1457949
1-(4-butan-2-ylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 63845187
1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2765073
4-(4-butan-2-ylphenyl)sulfonylmorpholine-3-carboxamide
CID 75397867
(2S)-1-[4-(acetamidomethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 119126258
(2S)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid
CID 136588996
1-(4-butan-2-ylphenyl)sulfonylazepane
CID 19682627
[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-cyclobutylmethanone
CID 7944162
(2R)-1-[4-[4-(2-aminopropanoylamino)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 175362968

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-butan-2-ylphenyl)sulfonylpyrrolidine-2-carboxylic acid (CID 43237853) is 1-(4-butan-2-ylphenyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-butan-2-ylphenyl)sulfonylpyrrolidine-2-carboxylic acid is CCC(C)c1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is TVPSIRJPYPNLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-11(2)12-6-8-13(9-7-12)21(19,20)16-10-4-5-14(16)15(17)18/h6-9,11,14H,3-5,10H2,1-2H3,(H,17,18).
What are the key properties of 1-(4-butan-2-ylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
1-(4-butan-2-ylphenyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43237853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).