(2R)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid

C13H16N4O3S — CID 94216932

IUPAC(2R)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid
SMILESCCCc1cc(=O)n2nc(N3CCC[C@@H]3C(=O)O)sc2n1
InChIInChI=1S/C13H16N4O3S/c1-2-4-8-7-10(18)17-12(14-8)21-13(15-17)16-6-3-5-9(16)11(19)20/h7,9H,2-6H2,1H3,(H,19,20)/t9-/m1/s1
InChIKeyMJLLISUTLGFIAI-SECBINFHSA-N
MW308.36 g/mol
LogP1.16
Rot. Bonds4

About (2R)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid

(2R)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 94216932) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is (2R)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID94216932
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name(2R)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid
SMILESCCCc1cc(=O)n2nc(N3CCC[C@@H]3C(=O)O)sc2n1
InChIInChI=1S/C13H16N4O3S/c1-2-4-8-7-10(18)17-12(14-8)21-13(15-17)16-6-3-5-9(16)11(19)20/h7,9H,2-6H2,1H3,(H,19,20)/t9-/m1/s1
InChIKeyMJLLISUTLGFIAI-SECBINFHSA-N
XLogP1.16
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid (CID 94216932) is (2R)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid is CCCc1cc(=O)n2nc(N3CCC[C@@H]3C(=O)O)sc2n1.
What is the InChIKey of (2R)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is MJLLISUTLGFIAI-SECBINFHSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-2-4-8-7-10(18)17-12(14-8)21-13(15-17)16-6-3-5-9(16)11(19)20/h7,9H,2-6H2,1H3,(H,19,20)/t9-/m1/s1.
What are the key properties of (2R)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid?
(2R)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 94216932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).