ethyl (3R)-3-benzyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]piperidine-3-carboxylate

C22H29N3O4 — CID 26331675

About ethyl (3R)-3-benzyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]piperidine-3-carboxylate

ethyl (3R)-3-benzyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]piperidine-3-carboxylate (PubChem CID 26331675) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is ethyl (3R)-3-benzyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R)-3-benzyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]piperidine-3-carboxylate
• PubChem CID: 26331675
• Molecular Formula: C22H29N3O4
• Molecular Weight: 399.49 g/mol
• Exact Mass: 399.22
• IUPAC Name: ethyl (3R)-3-benzyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)CCC2=NNC(=O)CC2)C1
• InChI: InChI=1S/C22H29N3O4/c1-2-29-21(28)22(15-17-7-4-3-5-8-17)13-6-14-25(16-22)20(27)12-10-18-9-11-19(26)24-23-18/h3-5,7-8H,2,6,9-16H2,1H3,(H,24,26)/t22-/m1/s1
• InChIKey: UXKKHRSHLAZAEX-JOCHJYFZSA-N
• XLogP: 2.45
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.49
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-benzyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]piperidine-3-carboxylate?

The IUPAC name of ethyl (3R)-3-benzyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]piperidine-3-carboxylate (CID 26331675) is ethyl (3R)-3-benzyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl (3R)-3-benzyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl (3R)-3-benzyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]piperidine-3-carboxylate is CCOC(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)CCC2=NNC(=O)CC2)C1.

What is the InChIKey of ethyl (3R)-3-benzyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]piperidine-3-carboxylate?

The InChIKey is UXKKHRSHLAZAEX-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-2-29-21(28)22(15-17-7-4-3-5-8-17)13-6-14-25(16-22)20(27)12-10-18-9-11-19(26)24-23-18/h3-5,7-8H,2,6,9-16H2,1H3,(H,24,26)/t22-/m1/s1.

What are the key properties of ethyl (3R)-3-benzyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]piperidine-3-carboxylate?

ethyl (3R)-3-benzyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]piperidine-3-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-3-benzyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 26331675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).