(2S,4R)-4-hydroxy-1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid

C13H15NO4S — CID 78952453

IUPAC(2S,4R)-4-hydroxy-1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C=CC(=O)N2C[C@H](O)C[C@H]2C(=O)O)s1
InChIInChI=1S/C13H15NO4S/c1-8-2-3-10(19-8)4-5-12(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
InChIKeyYVRSHLLVTUEDSW-KOLCDFICSA-N
MW281.33 g/mol
LogP1.12
Rot. Bonds3

About (2S,4R)-4-hydroxy-1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-hydroxy-1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 78952453) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
PubChem CID78952453
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name(2S,4R)-4-hydroxy-1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C=CC(=O)N2C[C@H](O)C[C@H]2C(=O)O)s1
InChIInChI=1S/C13H15NO4S/c1-8-2-3-10(19-8)4-5-12(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
InChIKeyYVRSHLLVTUEDSW-KOLCDFICSA-N
XLogP1.12
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 ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S,4R)-4-hydroxy-1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]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,4S)-1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999181
(2R,4R)-4-hydroxy-1-[3-(2-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 79000720
4-hydroxy-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43171339
(2S,4S)-1-[3-(4-ethylphenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78998533
(2R,4R)-1-[3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000261
(2S,4R)-1-[3-(3-bromophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78952430
(2S,4R)-4-hydroxy-1-(3-pyridin-3-ylprop-2-enoyl)pyrrolidine-2-carboxylic acid
CID 78952447
(2S,4R)-4-hydroxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 63842711
4-hydroxy-1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43356958
(2R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 79000861
(E)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 133170997
(2S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 62390121

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-hydroxy-1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid (CID 78952453) is (2S,4R)-4-hydroxy-1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid is Cc1ccc(C=CC(=O)N2C[C@H](O)C[C@H]2C(=O)O)s1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YVRSHLLVTUEDSW-KOLCDFICSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-8-2-3-10(19-8)4-5-12(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 (2S,4R)-4-hydroxy-1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-hydroxy-1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 78952453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).