1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-2-carboxylic acid

C14H17NO5S — CID 43239530

IUPAC1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCS(=O)(=O)Cc1ccc(C(=O)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C14H17NO5S/c1-21(19,20)9-10-4-6-11(7-5-10)13(16)15-8-2-3-12(15)14(17)18/h4-7,12H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyLJOJPLCLWYIQPF-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.92
Rot. Bonds4

About 1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-2-carboxylic acid

1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 43239530) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID43239530
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCS(=O)(=O)Cc1ccc(C(=O)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C14H17NO5S/c1-21(19,20)9-10-4-6-11(7-5-10)13(16)15-8-2-3-12(15)14(17)18/h4-7,12H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyLJOJPLCLWYIQPF-UHFFFAOYSA-N
XLogP0.92
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methylpiperidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 42889122
(2R)-1-[4-(methylsulfanylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 78922083
(2R)-1-[4-[(2R)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 59403363
(2S)-1-[4-(2-methoxyethylsulfonyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119364967
1-[4-(methylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119355685
(2S)-1-(4-propan-2-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid
CID 119365064
(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 15320435
(3R)-2-[4-(methylsulfonylmethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125132899
1-[4-(diethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 43355562
(2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 818098
(2S)-1-[4-(2-aminoethyl)benzoyl]piperidine-2-carboxylic acid
CID 66264234
1-[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 74138603

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 43239530) is 1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-2-carboxylic acid is CS(=O)(=O)Cc1ccc(C(=O)N2CCCC2C(=O)O)cc1.
What is the InChIKey of 1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LJOJPLCLWYIQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-21(19,20)9-10-4-6-11(7-5-10)13(16)15-8-2-3-12(15)14(17)18/h4-7,12H,2-3,8-9H2,1H3,(H,17,18).
What are the key properties of 1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-2-carboxylic acid?
1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43239530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).