tert-butyl (3S)-3-(6-oxopyridazin-1-yl)pyrrolidine-1-carboxylate

C13H19N3O3 — CID 140997570

IUPACtert-butyl (3S)-3-(6-oxopyridazin-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2ncccc2=O)C1
InChIInChI=1S/C13H19N3O3/c1-13(2,3)19-12(18)15-8-6-10(9-15)16-11(17)5-4-7-14-16/h4-5,7,10H,6,8-9H2,1-3H3/t10-/m0/s1
InChIKeyIAUYUXCKRZOLDV-JTQLQIEISA-N
MW265.31 g/mol
LogP1.43
Rot. Bonds1

About tert-butyl (3S)-3-(6-oxopyridazin-1-yl)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(6-oxopyridazin-1-yl)pyrrolidine-1-carboxylate (PubChem CID 140997570) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is tert-butyl (3S)-3-(6-oxopyridazin-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(6-oxopyridazin-1-yl)pyrrolidine-1-carboxylate
PubChem CID140997570
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Nametert-butyl (3S)-3-(6-oxopyridazin-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2ncccc2=O)C1
InChIInChI=1S/C13H19N3O3/c1-13(2,3)19-12(18)15-8-6-10(9-15)16-11(17)5-4-7-14-16/h4-5,7,10H,6,8-9H2,1-3H3/t10-/m0/s1
InChIKeyIAUYUXCKRZOLDV-JTQLQIEISA-N
XLogP1.43
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(6-oxopyridazin-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(6-oxopyridazin-1-yl)pyrrolidine-1-carboxylate (CID 140997570) is tert-butyl (3S)-3-(6-oxopyridazin-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(6-oxopyridazin-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(6-oxopyridazin-1-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](n2ncccc2=O)C1.
What is the InChIKey of tert-butyl (3S)-3-(6-oxopyridazin-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is IAUYUXCKRZOLDV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N3O3/c1-13(2,3)19-12(18)15-8-6-10(9-15)16-11(17)5-4-7-14-16/h4-5,7,10H,6,8-9H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(6-oxopyridazin-1-yl)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(6-oxopyridazin-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(6-oxopyridazin-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 140997570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).