(2R,4R)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidine-2-carboxylic acid

C13H15NO4S — CID 79000986

IUPAC(2R,4R)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESCSc1ccc(C(=O)N2C[C@H](O)C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C13H15NO4S/c1-19-10-4-2-8(3-5-10)12(16)14-7-9(15)6-11(14)13(17)18/h2-5,9,11,15H,6-7H2,1H3,(H,17,18)/t9-,11-/m1/s1
InChIKeyZIPJMVRUQVURDK-MWLCHTKSSA-N
MW281.33 g/mol
LogP1.07
Rot. Bonds3

About (2R,4R)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidine-2-carboxylic acid

(2R,4R)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 79000986) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is (2R,4R)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID79000986
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name(2R,4R)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESCSc1ccc(C(=O)N2C[C@H](O)C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C13H15NO4S/c1-19-10-4-2-8(3-5-10)12(16)14-7-9(15)6-11(14)13(17)18/h2-5,9,11,15H,6-7H2,1H3,(H,17,18)/t9-,11-/m1/s1
InChIKeyZIPJMVRUQVURDK-MWLCHTKSSA-N
XLogP1.07
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,4R)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4R)-1-(4-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30051868
1-(4-acetamidobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356772
(2S)-1-(3,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61153392
(2S,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 55261895
(2S)-1-(4-cyanobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61152938
(2-methylaziridin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 22932713
(2S,4S)-1-(3,4-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30073924
(2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114019641
(2S,4S)-1-(4-chloro-3-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 113397107
1-(6-chloropyridine-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356769
(2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxamide
CID 122163617
(2R,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxamide
CID 124508175

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidine-2-carboxylic acid (CID 79000986) is (2R,4R)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidine-2-carboxylic acid is CSc1ccc(C(=O)N2C[C@H](O)C[C@@H]2C(=O)O)cc1.
What is the InChIKey of (2R,4R)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is ZIPJMVRUQVURDK-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-19-10-4-2-8(3-5-10)12(16)14-7-9(15)6-11(14)13(17)18/h2-5,9,11,15H,6-7H2,1H3,(H,17,18)/t9-,11-/m1/s1.
What are the key properties of (2R,4R)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidine-2-carboxylic acid?
(2R,4R)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 79000986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).