acetic acid;bis(tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate)

C44H56N8O8 — CID 160831606

About acetic acid;bis(tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate)

acetic acid;bis(tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate) (PubChem CID 160831606) has the molecular formula C44H56N8O8 and a molecular weight of 824.98 g/mol. Its IUPAC name is acetic acid;bis(tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate).

Molecular Properties

• Compound Name: acetic acid;bis(tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate)
• PubChem CID: 160831606
• Molecular Formula: C44H56N8O8
• Molecular Weight: 824.98 g/mol
• Exact Mass: 824.42
• IUPAC Name: acetic acid;bis(tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate)
• SMILES: CC(=O)O.CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(CC(=O)Cc3ccccn3)nn2)C1.CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(CC(=O)Cc3ccccn3)nn2)C1
• InChI: InChI=1S/2C21H26N4O3.C2H4O2/c2*1-21(2,3)28-20(27)25-11-9-15(14-25)19-8-7-17(23-24-19)13-18(26)12-16-6-4-5-10-22-16;1-2(3)4/h2*4-8,10,15H,9,11-14H2,1-3H3;1H3,(H,3,4)/t2*15-;/m11./s1
• InChIKey: SDYPJLMTIMOVJP-QQPYHFHTSA-N
• XLogP: 5.99
• TPSA: 207.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.98
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of acetic acid;bis(tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate)?

The IUPAC name of acetic acid;bis(tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate) (CID 160831606) is acetic acid;bis(tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate).

What is the SMILES notation for acetic acid;bis(tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate)?

The canonical SMILES for acetic acid;bis(tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate) is CC(=O)O.CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(CC(=O)Cc3ccccn3)nn2)C1.CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(CC(=O)Cc3ccccn3)nn2)C1.

What is the InChIKey of acetic acid;bis(tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate)?

The InChIKey is SDYPJLMTIMOVJP-QQPYHFHTSA-N. The full InChI is InChI=1S/2C21H26N4O3.C2H4O2/c2*1-21(2,3)28-20(27)25-11-9-15(14-25)19-8-7-17(23-24-19)13-18(26)12-16-6-4-5-10-22-16;1-2(3)4/h2*4-8,10,15H,9,11-14H2,1-3H3;1H3,(H,3,4)/t2*15-;/m11./s1.

What are the key properties of acetic acid;bis(tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate)?

acetic acid;bis(tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate) has a molecular weight of 824.98 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;bis(tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate) is sourced from PubChem (CID 160831606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).