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

C63H78N12O9 — CID 157204922

IUPACtert-butyl (3R)-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;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(CC(=O)Cc3ccccn3)nn2)C1.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
InChIInChI=1S/3C21H26N4O3/c3*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/h3*4-8,10,15H,9,11-14H2,1-3H3/t2*15-;/m10./s1
InChIKeyARFWTDYRVWROJQ-UIPGKBEOSA-N
MW1147.39 g/mol
LogP8.85
Rot. Bonds15

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

tert-butyl (3R)-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;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate (PubChem CID 157204922) has the molecular formula C63H78N12O9 and a molecular weight of 1147.39 g/mol. Its IUPAC name is tert-butyl (3R)-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;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-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;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate
PubChem CID157204922
Molecular FormulaC63H78N12O9
Molecular Weight1147.39 g/mol
Exact Mass1146.60
IUPAC Nametert-butyl (3R)-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;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(CC(=O)Cc3ccccn3)nn2)C1.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
InChIInChI=1S/3C21H26N4O3/c3*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/h3*4-8,10,15H,9,11-14H2,1-3H3/t2*15-;/m10./s1
InChIKeyARFWTDYRVWROJQ-UIPGKBEOSA-N
XLogP8.85
TPSA255.84 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.39
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

ethane;3-methyl-6-[(1S,3S)-3-(6-methylpyridazin-3-yl)cyclohexyl]pyridazine;propane;bis(1-pyridin-2-ylpropan-2-one)
CID 144928657
ethane;3-methyl-6-[(1R,3R)-3-(6-methylpyridazin-3-yl)cyclohexyl]pyridazine;bis(1-pyridin-2-ylpropan-2-one)
CID 144928774
acetic acid;tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;1-pyridin-2-yl-3-[6-[(3R)-pyrrolidin-3-yl]pyridazin-3-yl]propan-2-one
CID 157077417
Tert-butyl 4-[2-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)ethyl]piperidine-1-carboxylate
CID 157391807
tert-butyl 4-[5-fluoro-6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate
CID 158497007
1-(6-Bromopyridazin-3-yl)-3-pyridin-2-ylpropan-2-one;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
CID 158785814
Tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;carbanide;methanol;molecular hydrogen;palladium
CID 159910633
tert-butyl 4-[6-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-[6-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;6-(cyclohexen-1-yl)-N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)pyridine-2-carboxamide;N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)-6-piperidin-4-ylpyridine-2-carboxamide;N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxamide
CID 160246757
acetic acid;bis(tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate)
CID 160831606
cyclopropyl-[4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]methanone;ethyl 4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazine-1-carboxylate;[(1S,2R)-2-fluorocyclopropyl]-[4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]methanone
CID 163647932
tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate
CID 157077419
tert-butyl (3S)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate
CID 157204923

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-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;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-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;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate (CID 157204922) is tert-butyl (3R)-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;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-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;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-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;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(CC(=O)Cc3ccccn3)nn2)C1.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 tert-butyl (3R)-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;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is ARFWTDYRVWROJQ-UIPGKBEOSA-N. The full InChI is InChI=1S/3C21H26N4O3/c3*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/h3*4-8,10,15H,9,11-14H2,1-3H3/t2*15-;/m10./s1.
What are the key properties of tert-butyl (3R)-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;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-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;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 1147.39 g/mol, XLogP of 8.85, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-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;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 157204922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).