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

C15H19NO6S — CID 119364967

IUPAC(2S)-1-[4-(2-methoxyethylsulfonyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOCCS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C15H19NO6S/c1-22-9-10-23(20,21)12-6-4-11(5-7-12)14(17)16-8-2-3-13(16)15(18)19/h4-7,13H,2-3,8-10H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyLQRNOXDBHROFHM-ZDUSSCGKSA-N
MW341.39 g/mol
LogP0.80
Rot. Bonds6

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

(2S)-1-[4-(2-methoxyethylsulfonyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119364967) has the molecular formula C15H19NO6S and a molecular weight of 341.39 g/mol. Its IUPAC name is (2S)-1-[4-(2-methoxyethylsulfonyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-(2-methoxyethylsulfonyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID119364967
Molecular FormulaC15H19NO6S
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC Name(2S)-1-[4-(2-methoxyethylsulfonyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOCCS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C15H19NO6S/c1-22-9-10-23(20,21)12-6-4-11(5-7-12)14(17)16-8-2-3-13(16)15(18)19/h4-7,13H,2-3,8-10H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyLQRNOXDBHROFHM-ZDUSSCGKSA-N
XLogP0.80
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-methoxyethylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119355684
(2S)-1-[4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoyl]pyrrolidine-2-carboxylic acid
CID 119365340
1-[4-(methylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119355685
1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 43239530
(2S)-1-(4-propan-2-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid
CID 119365064
(2S)-1-[4-(butan-2-ylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 45339369
(2R)-1-[4-[(2R)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 59403363
(2S)-1-[4-(tert-butylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119364995
(2S)-1-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 45339353
(2R)-1-[4-(methylsulfanylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 78922083
(2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 818098
(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 15320435

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(2-methoxyethylsulfonyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-(2-methoxyethylsulfonyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 119364967) is (2S)-1-[4-(2-methoxyethylsulfonyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-(2-methoxyethylsulfonyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-(2-methoxyethylsulfonyl)benzoyl]pyrrolidine-2-carboxylic acid is COCCS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S)-1-[4-(2-methoxyethylsulfonyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LQRNOXDBHROFHM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19NO6S/c1-22-9-10-23(20,21)12-6-4-11(5-7-12)14(17)16-8-2-3-13(16)15(18)19/h4-7,13H,2-3,8-10H2,1H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-1-[4-(2-methoxyethylsulfonyl)benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-(2-methoxyethylsulfonyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 341.39 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(2-methoxyethylsulfonyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119364967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).