1-(4-tert-butyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid

C13H18N2O3S — CID 119353708

IUPAC1-(4-tert-butyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)c1ncsc1C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C13H18N2O3S/c1-13(2,3)10-9(19-7-14-10)11(16)15-5-4-8(6-15)12(17)18/h7-8H,4-6H2,1-3H3,(H,17,18)
InChIKeyGYDUGUVSBJGOHE-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.99
Rot. Bonds2

About 1-(4-tert-butyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid

1-(4-tert-butyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 119353708) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 1-(4-tert-butyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-tert-butyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID119353708
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name1-(4-tert-butyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)c1ncsc1C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C13H18N2O3S/c1-13(2,3)10-9(19-7-14-10)11(16)15-5-4-8(6-15)12(17)18/h7-8H,4-6H2,1-3H3,(H,17,18)
InChIKeyGYDUGUVSBJGOHE-UHFFFAOYSA-N
XLogP1.99
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-tert-butyl-1,3-thiazol-5-yl)-(3-methylpiperazin-1-yl)methanone;dihydrochloride
CID 119577957
(4-tert-butyl-1,3-thiazol-5-yl)-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 129338537
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-tert-butyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 120807874
azepan-1-yl-[4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
CID 84556923
1-(3-bromothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63804287
(3aS,7aS)-2-(4-tert-butyl-1,3-thiazole-5-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627455
(3S)-1-(4-ethylthiadiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 124512511
(3R)-1-(3-cyclopropylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 125148455
1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119354004
(3S)-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 124682168
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
(4-tert-butyl-1,3-thiazol-5-yl)-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 126784488

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-tert-butyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid (CID 119353708) is 1-(4-tert-butyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-tert-butyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-tert-butyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid is CC(C)(C)c1ncsc1C(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-(4-tert-butyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GYDUGUVSBJGOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-13(2,3)10-9(19-7-14-10)11(16)15-5-4-8(6-15)12(17)18/h7-8H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 1-(4-tert-butyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
1-(4-tert-butyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 282.36 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119353708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).