(2S)-1-[4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoyl]pyrrolidine-2-carboxylic acid

C16H20N2O6S — CID 119365340

IUPAC(2S)-1-[4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoyl]pyrrolidine-2-carboxylic acid
SMILESCN(C)C(=O)CS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C16H20N2O6S/c1-17(2)14(19)10-25(23,24)12-7-5-11(6-8-12)15(20)18-9-3-4-13(18)16(21)22/h5-8,13H,3-4,9-10H2,1-2H3,(H,21,22)/t13-/m0/s1
InChIKeyNQTOITAQJCSZKJ-ZDUSSCGKSA-N
MW368.41 g/mol
LogP0.24
Rot. Bonds5

About (2S)-1-[4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119365340) has the molecular formula C16H20N2O6S and a molecular weight of 368.41 g/mol. Its IUPAC name is (2S)-1-[4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoyl]pyrrolidine-2-carboxylic acid
PubChem CID119365340
Molecular FormulaC16H20N2O6S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Name(2S)-1-[4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoyl]pyrrolidine-2-carboxylic acid
SMILESCN(C)C(=O)CS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C16H20N2O6S/c1-17(2)14(19)10-25(23,24)12-7-5-11(6-8-12)15(20)18-9-3-4-13(18)16(21)22/h5-8,13H,3-4,9-10H2,1-2H3,(H,21,22)/t13-/m0/s1
InChIKeyNQTOITAQJCSZKJ-ZDUSSCGKSA-N
XLogP0.24
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[4-(2-methoxyethylsulfonyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119364967
(2S)-1-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 45339353
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
(2S)-1-[4-(butan-2-ylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 45339369
1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 43239530
1-[4-(2-methoxyethylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119355684
(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-[methyl(propyl)amino]benzoyl]pyrrolidine-2-carboxylic acid
CID 119366172
1-[4-(diethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 43355562

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoyl]pyrrolidine-2-carboxylic acid (CID 119365340) is (2S)-1-[4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoyl]pyrrolidine-2-carboxylic acid is CN(C)C(=O)CS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S)-1-[4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NQTOITAQJCSZKJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N2O6S/c1-17(2)14(19)10-25(23,24)12-7-5-11(6-8-12)15(20)18-9-3-4-13(18)16(21)22/h5-8,13H,3-4,9-10H2,1-2H3,(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-1-[4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 368.41 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119365340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).