1-(4-acetyl-5-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid

C11H14N2O3S — CID 122048357

IUPAC1-(4-acetyl-5-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid
SMILESCC(=O)c1nc(N2CCC(C(=O)O)C2)sc1C
InChIInChI=1S/C11H14N2O3S/c1-6(14)9-7(2)17-11(12-9)13-4-3-8(5-13)10(15)16/h8H,3-5H2,1-2H3,(H,15,16)
InChIKeyXBENEIQYZGCMBP-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.57
Rot. Bonds3

About 1-(4-acetyl-5-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid

1-(4-acetyl-5-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid (PubChem CID 122048357) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 1-(4-acetyl-5-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-acetyl-5-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid
PubChem CID122048357
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name1-(4-acetyl-5-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid
SMILESCC(=O)c1nc(N2CCC(C(=O)O)C2)sc1C
InChIInChI=1S/C11H14N2O3S/c1-6(14)9-7(2)17-11(12-9)13-4-3-8(5-13)10(15)16/h8H,3-5H2,1-2H3,(H,15,16)
InChIKeyXBENEIQYZGCMBP-UHFFFAOYSA-N
XLogP1.57
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 115424754
1-[5-methyl-2-(2-methylpyrrolidin-1-yl)-1,3-thiazol-4-yl]ethanone
CID 130834392
1-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)pyrrolidine-3-carboxylic acid
CID 120964000
5-acetyl-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 106697125
methyl 5-methyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
CID 115424355
1-(thiatriazol-5-yl)pyrrolidine-3-carboxylic acid
CID 117045236
2-(4-methoxy-3,3-dimethylpiperidin-1-yl)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 138002978
2-(2-cyanomorpholin-4-yl)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115424826
2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 113307331
1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxylic acid
CID 65209414
(3R)-1-(4-methyl-1,3-thiazol-2-yl)piperidine-3-carboxylic acid
CID 30078408
1-(5-amino-1,3,4-thiadiazol-2-yl)piperidine-3-carboxylic acid
CID 122172593

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-5-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-acetyl-5-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid (CID 122048357) is 1-(4-acetyl-5-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-acetyl-5-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-acetyl-5-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid is CC(=O)c1nc(N2CCC(C(=O)O)C2)sc1C.
What is the InChIKey of 1-(4-acetyl-5-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is XBENEIQYZGCMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-6(14)9-7(2)17-11(12-9)13-4-3-8(5-13)10(15)16/h8H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 1-(4-acetyl-5-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid?
1-(4-acetyl-5-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 254.31 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-5-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122048357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).