1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid

C14H22N2O2S — CID 79369310

IUPAC1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1Cc1csc(C(C)(C)C)n1
InChIInChI=1S/C14H22N2O2S/c1-9-11(12(17)18)5-6-16(9)7-10-8-19-13(15-10)14(2,3)4/h8-9,11H,5-7H2,1-4H3,(H,17,18)
InChIKeyMFQYHKCLORZJDA-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.74
Rot. Bonds3

About 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid

1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79369310) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79369310
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1Cc1csc(C(C)(C)C)n1
InChIInChI=1S/C14H22N2O2S/c1-9-11(12(17)18)5-6-16(9)7-10-8-19-13(15-10)14(2,3)4/h8-9,11H,5-7H2,1-4H3,(H,17,18)
InChIKeyMFQYHKCLORZJDA-UHFFFAOYSA-N
XLogP2.74
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79371085
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-2-carboxylic acid
CID 43441270
2-methyl-1-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 79370396
[(2R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methanol
CID 62040964
methyl (2R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-2-carboxylate
CID 79833729
2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 115529748
2-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 79371547
1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-cyclopropylethanone
CID 166185003
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 79383563
4-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-ol
CID 110931935
2-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid
CID 62311878
ethyl (3S)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxylate
CID 81339531

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid (CID 79369310) is 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1Cc1csc(C(C)(C)C)n1.
What is the InChIKey of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is MFQYHKCLORZJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-9-11(12(17)18)5-6-16(9)7-10-8-19-13(15-10)14(2,3)4/h8-9,11H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 282.41 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79369310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).