3-methyl-1-[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid

C17H18N2O3S — CID 119256774

IUPAC3-methyl-1-[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1-c1nc(C(=O)N2CCC(C)(C(=O)O)C2)cs1
InChIInChI=1S/C17H18N2O3S/c1-11-5-3-4-6-12(11)14-18-13(9-23-14)15(20)19-8-7-17(2,10-19)16(21)22/h3-6,9H,7-8,10H2,1-2H3,(H,21,22)
InChIKeyJEQKTKFVECKQNC-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.06
Rot. Bonds3

About 3-methyl-1-[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 119256774) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 3-methyl-1-[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID119256774
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name3-methyl-1-[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1-c1nc(C(=O)N2CCC(C)(C(=O)O)C2)cs1
InChIInChI=1S/C17H18N2O3S/c1-11-5-3-4-6-12(11)14-18-13(9-23-14)15(20)19-8-7-17(2,10-19)16(21)22/h3-6,9H,7-8,10H2,1-2H3,(H,21,22)
InChIKeyJEQKTKFVECKQNC-UHFFFAOYSA-N
XLogP3.06
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256568
(3R)-1-(2-benzyl-1,3-thiazole-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124695817
1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 102553338
1-[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256257
1-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid
CID 45338261
(3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125132297
(3R)-3-methyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 99815343
(3R)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695777
[2-(2-methylphenyl)-1,3-thiazol-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 58924876
(3S)-3-methyl-1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 125133768
3-methyl-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119257353
1-(5-ethyl-3-methylfuran-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 126790611

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid (CID 119256774) is 3-methyl-1-[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid is Cc1ccccc1-c1nc(C(=O)N2CCC(C)(C(=O)O)C2)cs1.
What is the InChIKey of 3-methyl-1-[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JEQKTKFVECKQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-11-5-3-4-6-12(11)14-18-13(9-23-14)15(20)19-8-7-17(2,10-19)16(21)22/h3-6,9H,7-8,10H2,1-2H3,(H,21,22).
What are the key properties of 3-methyl-1-[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 330.41 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119256774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).