3-methyl-1-[1-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid

C12H17N3O3S — CID 102782763

IUPAC3-methyl-1-[1-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)N1CCC(C)C1C(=O)O)c1nccs1
InChIInChI=1S/C12H17N3O3S/c1-7-3-5-15(9(7)11(16)17)12(18)14-8(2)10-13-4-6-19-10/h4,6-9H,3,5H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyKAYNVROOURJSGQ-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.71
Rot. Bonds3

About 3-methyl-1-[1-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid

3-methyl-1-[1-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 102782763) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-methyl-1-[1-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[1-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID102782763
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name3-methyl-1-[1-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)N1CCC(C)C1C(=O)O)c1nccs1
InChIInChI=1S/C12H17N3O3S/c1-7-3-5-15(9(7)11(16)17)12(18)14-8(2)10-13-4-6-19-10/h4,6-9H,3,5H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyKAYNVROOURJSGQ-UHFFFAOYSA-N
XLogP1.71
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 102782082
3-methyl-1-(1-phenylethylcarbamoyl)piperidine-2-carboxylic acid
CID 107071187
4-methyl-1-[1-(1,3-thiazol-2-yl)propylcarbamoyl]piperidine-3-carboxylic acid
CID 154762701
2-ethyl-1-[1-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 83070624
3-methyl-1-(1,3-thiazol-5-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 102783080
2-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]propanamide
CID 63613076
2-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]propanamide
CID 144903789
1-cyclohexyl-3-[1-(1,3-thiazol-2-yl)ethyl]urea
CID 115616432
3-methyl-1-(pyrimidin-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 107589330
(3S)-3-(ethoxymethyl)-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxamide
CID 95905079
2-(1-ethylpiperidin-4-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
CID 72845666
3-methyl-1-(1-piperidin-1-ylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 102782109

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[1-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-[1-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid (CID 102782763) is 3-methyl-1-[1-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[1-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-[1-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid is CC(NC(=O)N1CCC(C)C1C(=O)O)c1nccs1.
What is the InChIKey of 3-methyl-1-[1-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KAYNVROOURJSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-7-3-5-15(9(7)11(16)17)12(18)14-8(2)10-13-4-6-19-10/h4,6-9H,3,5H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 3-methyl-1-[1-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
3-methyl-1-[1-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[1-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102782763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).