methyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate

C12H14N4O3S — CID 62026157

About methyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate

methyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate (PubChem CID 62026157) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is methyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate
• PubChem CID: 62026157
• Molecular Formula: C12H14N4O3S
• Molecular Weight: 294.34 g/mol
• Exact Mass: 294.08
• IUPAC Name: methyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)C1CCCN1Cc1cc(=O)n2ncsc2n1
• InChI: InChI=1S/C12H14N4O3S/c1-19-11(18)9-3-2-4-15(9)6-8-5-10(17)16-12(14-8)20-7-13-16/h5,7,9H,2-4,6H2,1H3
• InChIKey: IHFZZUCJICBWBD-UHFFFAOYSA-N
• XLogP: 0.29
• TPSA: 76.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	294.34
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate (CID 62026157) is methyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1Cc1cc(=O)n2ncsc2n1.

What is the InChIKey of methyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate?

The InChIKey is IHFZZUCJICBWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-19-11(18)9-3-2-4-15(9)6-8-5-10(17)16-12(14-8)20-7-13-16/h5,7,9H,2-4,6H2,1H3.

What are the key properties of methyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate?

methyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 294.34 g/mol, XLogP of 0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 62026157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).