(2S)-1-(4-propan-2-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid

C15H19NO5S — CID 119365064

IUPAC(2S)-1-(4-propan-2-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C15H19NO5S/c1-10(2)22(20,21)12-7-5-11(6-8-12)14(17)16-9-3-4-13(16)15(18)19/h5-8,10,13H,3-4,9H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyNIOKCPCDRJAUPQ-ZDUSSCGKSA-N
MW325.39 g/mol
LogP1.56
Rot. Bonds4

About (2S)-1-(4-propan-2-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid

(2S)-1-(4-propan-2-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 119365064) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is (2S)-1-(4-propan-2-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-propan-2-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID119365064
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name(2S)-1-(4-propan-2-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C15H19NO5S/c1-10(2)22(20,21)12-7-5-11(6-8-12)14(17)16-9-3-4-13(16)15(18)19/h5-8,10,13H,3-4,9H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyNIOKCPCDRJAUPQ-ZDUSSCGKSA-N
XLogP1.56
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[4-(butan-2-ylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 45339369
1-[4-(methylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119355685
(2S)-1-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 45339353
(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-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoyl]pyrrolidine-2-carboxylic acid
CID 119365340
(2S)-1-[4-(2-methoxyethylsulfonyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119364967
1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 43239530
[2-(aminomethyl)piperidin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone;hydrochloride
CID 119468234
(2R)-1-[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119371187
(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 15320435
(4-propan-2-ylsulfonylphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 55776937

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-propan-2-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4-propan-2-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid (CID 119365064) is (2S)-1-(4-propan-2-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-propan-2-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4-propan-2-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid is CC(C)S(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S)-1-(4-propan-2-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is NIOKCPCDRJAUPQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-10(2)22(20,21)12-7-5-11(6-8-12)14(17)16-9-3-4-13(16)15(18)19/h5-8,10,13H,3-4,9H2,1-2H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-1-(4-propan-2-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(4-propan-2-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 325.39 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-propan-2-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119365064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).