1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid

C13H18N2O3S — CID 119257378

IUPAC1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCc1nc(CC(=O)N2CCC(C)(C(=O)O)C2)cs1
InChIInChI=1S/C13H18N2O3S/c1-3-10-14-9(7-19-10)6-11(16)15-5-4-13(2,8-15)12(17)18/h7H,3-6,8H2,1-2H3,(H,17,18)
InChIKeyPJDFDUIMTYOGIE-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.57
Rot. Bonds4

About 1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid

1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 119257378) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID119257378
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCc1nc(CC(=O)N2CCC(C)(C(=O)O)C2)cs1
InChIInChI=1S/C13H18N2O3S/c1-3-10-14-9(7-19-10)6-11(16)15-5-4-13(2,8-15)12(17)18/h7H,3-6,8H2,1-2H3,(H,17,18)
InChIKeyPJDFDUIMTYOGIE-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-methyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 99815343
1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 119136784
1-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146621
1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 119136733
1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-2-(2-ethyl-1,3-thiazol-4-yl)ethanone
CID 111456792
(3R)-3-methyl-1-[2-(5-methyl-1,2-oxazol-3-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 124693915
3-methyl-1-[2-(6-methylimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 63146266
(3aS,7aS)-2-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626816
1-(1,4-diazepan-1-yl)-2-(2-ethyl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 119415665
1-(2-imidazo[1,2-a]pyridin-2-ylacetyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146565
(3S)-1-(2-ethyl-1,3-thiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124684594
(3R,4R)-4-cyclopropyl-1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120978523

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid (CID 119257378) is 1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid is CCc1nc(CC(=O)N2CCC(C)(C(=O)O)C2)cs1.
What is the InChIKey of 1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is PJDFDUIMTYOGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-3-10-14-9(7-19-10)6-11(16)15-5-4-13(2,8-15)12(17)18/h7H,3-6,8H2,1-2H3,(H,17,18).
What are the key properties of 1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 282.37 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119257378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).