(3R)-5-oxo-1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

C13H12N4O3S — CID 95147598

IUPAC(3R)-5-oxo-1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC(=O)N(Cc2csc(-c3ncccn3)n2)C1
InChIInChI=1S/C13H12N4O3S/c18-10-4-8(13(19)20)5-17(10)6-9-7-21-12(16-9)11-14-2-1-3-15-11/h1-3,7-8H,4-6H2,(H,19,20)/t8-/m1/s1
InChIKeyARGUHEQIQXKACJ-MRVPVSSYSA-N
MW304.33 g/mol
LogP1.03
Rot. Bonds4

About (3R)-5-oxo-1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

(3R)-5-oxo-1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 95147598) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is (3R)-5-oxo-1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-5-oxo-1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID95147598
Molecular FormulaC13H12N4O3S
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC Name(3R)-5-oxo-1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC(=O)N(Cc2csc(-c3ncccn3)n2)C1
InChIInChI=1S/C13H12N4O3S/c18-10-4-8(13(19)20)5-17(10)6-9-7-21-12(16-9)11-14-2-1-3-15-11/h1-3,7-8H,4-6H2,(H,19,20)/t8-/m1/s1
InChIKeyARGUHEQIQXKACJ-MRVPVSSYSA-N
XLogP1.03
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-oxo-1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-5-oxo-1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxylic acid (CID 95147598) is (3R)-5-oxo-1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-5-oxo-1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-5-oxo-1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CC(=O)N(Cc2csc(-c3ncccn3)n2)C1.
What is the InChIKey of (3R)-5-oxo-1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ARGUHEQIQXKACJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H12N4O3S/c18-10-4-8(13(19)20)5-17(10)6-9-7-21-12(16-9)11-14-2-1-3-15-11/h1-3,7-8H,4-6H2,(H,19,20)/t8-/m1/s1.
What are the key properties of (3R)-5-oxo-1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?
(3R)-5-oxo-1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 304.33 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-oxo-1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95147598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).