2-ethyl-1-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid

C13H19N3O3S — CID 83071216

IUPAC2-ethyl-1-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)NCc1csc(C)n1
InChIInChI=1S/C13H19N3O3S/c1-3-13(11(17)18)5-4-6-16(13)12(19)14-7-10-8-20-9(2)15-10/h8H,3-7H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyNLFSAUGVYYHTOC-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.99
Rot. Bonds4

About 2-ethyl-1-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid

2-ethyl-1-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 83071216) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-ethyl-1-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID83071216
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name2-ethyl-1-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)NCc1csc(C)n1
InChIInChI=1S/C13H19N3O3S/c1-3-13(11(17)18)5-4-6-16(13)12(19)14-7-10-8-20-9(2)15-10/h8H,3-7H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyNLFSAUGVYYHTOC-UHFFFAOYSA-N
XLogP1.99
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 106382880
2-ethyl-1-(1,2-oxazol-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 83070554
4-ethyl-1-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 63126941
2-ethyl-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 83064829
2-ethyl-1-(thiophen-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 83071359
2-ethyl-1-[(3-methyl-4-pyridinyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 114701453
2-ethyl-1-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 83061006
2-ethyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 106303746
1-[(3-chlorophenyl)methylcarbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83064334
1-[(3-methylthiophen-2-yl)methylcarbamoyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978501
2-ethyl-1-(4-ethyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 83075986
2-ethyl-1-(2-methylprop-2-enylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 114617998

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid (CID 83071216) is 2-ethyl-1-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(=O)NCc1csc(C)n1.
What is the InChIKey of 2-ethyl-1-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NLFSAUGVYYHTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-3-13(11(17)18)5-4-6-16(13)12(19)14-7-10-8-20-9(2)15-10/h8H,3-7H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 2-ethyl-1-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
2-ethyl-1-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83071216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).