tert-butyl (3S)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate

C21H26N4O3 — CID 157204923

IUPACtert-butyl (3S)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2ccc(CC(=O)Cc3ccccn3)nn2)C1
InChIInChI=1S/C21H26N4O3/c1-21(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/h4-8,10,15H,9,11-14H2,1-3H3/t15-/m0/s1
InChIKeyFWFZFEBIIQWXKI-HNNXBMFYSA-N
MW382.46 g/mol
LogP2.95
Rot. Bonds5

About tert-butyl (3S)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate (PubChem CID 157204923) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is tert-butyl (3S)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate
PubChem CID157204923
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Nametert-butyl (3S)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2ccc(CC(=O)Cc3ccccn3)nn2)C1
InChIInChI=1S/C21H26N4O3/c1-21(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/h4-8,10,15H,9,11-14H2,1-3H3/t15-/m0/s1
InChIKeyFWFZFEBIIQWXKI-HNNXBMFYSA-N
XLogP2.95
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

1,5,5-Trimethyl-3-[5-(2-pyridin-3-ylethynyl)-2-pyridinyl]pyrrolidin-2-one
CID 70925812
(1-Methylpyrazol-4-yl)-[3-(5-methyl-2-pyridinyl)piperidin-1-yl]methanone
CID 110257138
US10030012, Example 61
CID 78318252
US10030012, Example 73
CID 78318380
1-[3-(3,5-Dimethylpyrazol-1-yl)piperidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 53620248
2-(6-Methyl-3-pyridinyl)-1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 56778914
1-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 71926746
2-Methyl-1-[4-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 92553068
3-Methyl-1-[4-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)methyl]piperazin-1-yl]butan-1-one
CID 92578959
2-Ethyl-1-[4-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)methyl]piperazin-1-yl]butan-1-one
CID 92585963
1-[4-[(1-Methyl-3-pyridin-4-ylpyrazol-5-yl)methyl]piperazin-1-yl]butan-1-one
CID 92586559
1-[(1-Methylpyrazol-4-yl)methyl]-3-(3-pyridin-2-ylpropyl)piperidine-3-carboxamide
CID 110258313

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate (CID 157204923) is tert-butyl (3S)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](c2ccc(CC(=O)Cc3ccccn3)nn2)C1.
What is the InChIKey of tert-butyl (3S)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is FWFZFEBIIQWXKI-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-21(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/h4-8,10,15H,9,11-14H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 157204923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).