1-benzylsulfonyl-2-propylpyrrolidine-2-carboxylic acid

C15H21NO4S — CID 106977394

IUPAC1-benzylsulfonyl-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C15H21NO4S/c1-2-9-15(14(17)18)10-6-11-16(15)21(19,20)12-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,17,18)
InChIKeyMLZNOVCIQOBADS-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.24
Rot. Bonds6

About 1-benzylsulfonyl-2-propylpyrrolidine-2-carboxylic acid

1-benzylsulfonyl-2-propylpyrrolidine-2-carboxylic acid (PubChem CID 106977394) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 1-benzylsulfonyl-2-propylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-benzylsulfonyl-2-propylpyrrolidine-2-carboxylic acid
PubChem CID106977394
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name1-benzylsulfonyl-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C15H21NO4S/c1-2-9-15(14(17)18)10-6-11-16(15)21(19,20)12-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,17,18)
InChIKeyMLZNOVCIQOBADS-UHFFFAOYSA-N
XLogP2.24
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methylpropylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977418
1-(3,3-dimethylbutylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977421
1-(2-ethoxy-2-oxoethyl)sulfonyl-2-propylpyrrolidine-2-carboxylic acid
CID 106977413
1-(3-methoxy-3-oxopropyl)sulfonyl-2-propylpyrrolidine-2-carboxylic acid
CID 106977482
1-(2-propan-2-yloxyethylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977462
1-benzyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83070927
1-[(5-fluoro-3-pyridinyl)sulfonyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106977459
1-[2-(2-hydroxyphenyl)acetyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106977237
1-[2-(3-methylphenyl)acetyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106977323
2-ethyl-1-(2-phenylethyl)pyrrolidine-2-carboxylic acid
CID 83080889
1-[1-(2-chlorophenyl)ethyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106979306
1-(2-methylsulfonylacetyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977296

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-2-propylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-benzylsulfonyl-2-propylpyrrolidine-2-carboxylic acid (CID 106977394) is 1-benzylsulfonyl-2-propylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-benzylsulfonyl-2-propylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-benzylsulfonyl-2-propylpyrrolidine-2-carboxylic acid is CCCC1(C(=O)O)CCCN1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 1-benzylsulfonyl-2-propylpyrrolidine-2-carboxylic acid?
The InChIKey is MLZNOVCIQOBADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-2-9-15(14(17)18)10-6-11-16(15)21(19,20)12-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,17,18).
What are the key properties of 1-benzylsulfonyl-2-propylpyrrolidine-2-carboxylic acid?
1-benzylsulfonyl-2-propylpyrrolidine-2-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-2-propylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106977394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).