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

C12H17N3O4S — CID 106382880

IUPAC2-ethyl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)NCc1csc(=O)[nH]1
InChIInChI=1S/C12H17N3O4S/c1-2-12(9(16)17)4-3-5-15(12)10(18)13-6-8-7-20-11(19)14-8/h7H,2-6H2,1H3,(H,13,18)(H,14,19)(H,16,17)
InChIKeyOULPIHDHVKKTFS-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.98
Rot. Bonds4

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

2-ethyl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 106382880) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-ethyl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID106382880
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name2-ethyl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)NCc1csc(=O)[nH]1
InChIInChI=1S/C12H17N3O4S/c1-2-12(9(16)17)4-3-5-15(12)10(18)13-6-8-7-20-11(19)14-8/h7H,2-6H2,1H3,(H,13,18)(H,14,19)(H,16,17)
InChIKeyOULPIHDHVKKTFS-UHFFFAOYSA-N
XLogP0.98
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid (CID 106382880) is 2-ethyl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(=O)NCc1csc(=O)[nH]1.
What is the InChIKey of 2-ethyl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OULPIHDHVKKTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-2-12(9(16)17)4-3-5-15(12)10(18)13-6-8-7-20-11(19)14-8/h7H,2-6H2,1H3,(H,13,18)(H,14,19)(H,16,17).
What are the key properties of 2-ethyl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
2-ethyl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106382880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).