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

C13H16N4O3S — CID 62011314

IUPACethyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1Cc1cc(=O)n2ncsc2n1
InChIInChI=1S/C13H16N4O3S/c1-2-20-12(19)10-4-3-5-16(10)7-9-6-11(18)17-13(15-9)21-8-14-17/h6,8,10H,2-5,7H2,1H3
InChIKeyYTKCBERZIJMXSZ-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.68
Rot. Bonds4

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

ethyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate (PubChem CID 62011314) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is ethyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate
PubChem CID62011314
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Nameethyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1Cc1cc(=O)n2ncsc2n1
InChIInChI=1S/C13H16N4O3S/c1-2-20-12(19)10-4-3-5-16(10)7-9-6-11(18)17-13(15-9)21-8-14-17/h6,8,10H,2-5,7H2,1H3
InChIKeyYTKCBERZIJMXSZ-UHFFFAOYSA-N
XLogP0.68
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate (CID 62011314) is ethyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1Cc1cc(=O)n2ncsc2n1.
What is the InChIKey of ethyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is YTKCBERZIJMXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-2-20-12(19)10-4-3-5-16(10)7-9-6-11(18)17-13(15-9)21-8-14-17/h6,8,10H,2-5,7H2,1H3.
What are the key properties of ethyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate?
ethyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 62011314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).