ethyl (3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-3-carboxylate

C15H20N3O3S+ — CID 2518929

About ethyl (3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-3-carboxylate

ethyl (3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-3-carboxylate (PubChem CID 2518929) has the molecular formula C15H20N3O3S+ and a molecular weight of 322.41 g/mol. Its IUPAC name is ethyl (3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-3-carboxylate
• PubChem CID: 2518929
• Molecular Formula: C15H20N3O3S+
• Molecular Weight: 322.41 g/mol
• Exact Mass: 322.12
• IUPAC Name: ethyl (3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-3-carboxylate
• SMILES: CCOC(=O)[C@H]1CCC[NH+](Cc2cc(=O)n3ccsc3n2)C1
• InChI: InChI=1S/C15H19N3O3S/c1-2-21-14(20)11-4-3-5-17(9-11)10-12-8-13(19)18-6-7-22-15(18)16-12/h6-8,11H,2-5,9-10H2,1H3/p+1/t11-/m0/s1
• InChIKey: UJJODOLFAGMGQE-NSHDSACASA-O
• XLogP: 0.11
• TPSA: 65.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.41
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-3-carboxylate?

The IUPAC name of ethyl (3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-3-carboxylate (CID 2518929) is ethyl (3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-3-carboxylate.

What is the SMILES notation for ethyl (3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-3-carboxylate?

The canonical SMILES for ethyl (3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@H]1CCC[NH+](Cc2cc(=O)n3ccsc3n2)C1.

What is the InChIKey of ethyl (3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-3-carboxylate?

The InChIKey is UJJODOLFAGMGQE-NSHDSACASA-O. The full InChI is InChI=1S/C15H19N3O3S/c1-2-21-14(20)11-4-3-5-17(9-11)10-12-8-13(19)18-6-7-22-15(18)16-12/h6-8,11H,2-5,9-10H2,1H3/p+1/t11-/m0/s1.

What are the key properties of ethyl (3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-3-carboxylate?

ethyl (3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-3-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 2518929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).