3-methyl-1-(2-propyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid

C13H18N2O3S — CID 119256229

IUPAC3-methyl-1-(2-propyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCCCc1ncc(C(=O)N2CCC(C)(C(=O)O)C2)s1
InChIInChI=1S/C13H18N2O3S/c1-3-4-10-14-7-9(19-10)11(16)15-6-5-13(2,8-15)12(17)18/h7H,3-6,8H2,1-2H3,(H,17,18)
InChIKeyGMNWAIZHKNCPON-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.03
Rot. Bonds4

About 3-methyl-1-(2-propyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid

3-methyl-1-(2-propyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 119256229) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-methyl-1-(2-propyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(2-propyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID119256229
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name3-methyl-1-(2-propyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCCCc1ncc(C(=O)N2CCC(C)(C(=O)O)C2)s1
InChIInChI=1S/C13H18N2O3S/c1-3-4-10-14-7-9(19-10)11(16)15-6-5-13(2,8-15)12(17)18/h7H,3-6,8H2,1-2H3,(H,17,18)
InChIKeyGMNWAIZHKNCPON-UHFFFAOYSA-N
XLogP2.03
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(2-ethyl-1,3-thiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124684594
(3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125132297
3-methyl-1-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 120529355
(3R)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695777
(3R)-1-[2-(furan-2-yl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695780
(3S)-1-(5-ethylthiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 95020288
[(3R)-3-hydroxypyrrolidin-1-yl]-(2-propyl-1,3-thiazol-5-yl)methanone
CID 111560884
[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-(2-propyl-1,3-thiazol-5-yl)methanone
CID 111462920
(3S)-1-(4-ethylthiadiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124512514
(3R)-1-(4-ethylthiadiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124512513
3-methyl-1-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)pyrrolidine-3-carboxylic acid
CID 63146802
3-methyl-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63142818

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-propyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(2-propyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid (CID 119256229) is 3-methyl-1-(2-propyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(2-propyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(2-propyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid is CCCc1ncc(C(=O)N2CCC(C)(C(=O)O)C2)s1.
What is the InChIKey of 3-methyl-1-(2-propyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GMNWAIZHKNCPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-3-4-10-14-7-9(19-10)11(16)15-6-5-13(2,8-15)12(17)18/h7H,3-6,8H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-1-(2-propyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
3-methyl-1-(2-propyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 282.37 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-propyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119256229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).