tert-butyl 4-(6-oxopyridazin-1-yl)piperidine-1-carboxylate

C14H21N3O3 — CID 68874609

IUPACtert-butyl 4-(6-oxopyridazin-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ncccc2=O)CC1
InChIInChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)16-9-6-11(7-10-16)17-12(18)5-4-8-15-17/h4-5,8,11H,6-7,9-10H2,1-3H3
InChIKeyWKLULUQSVLVSOX-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.82
Rot. Bonds1

About tert-butyl 4-(6-oxopyridazin-1-yl)piperidine-1-carboxylate

tert-butyl 4-(6-oxopyridazin-1-yl)piperidine-1-carboxylate (PubChem CID 68874609) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl 4-(6-oxopyridazin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-oxopyridazin-1-yl)piperidine-1-carboxylate
PubChem CID68874609
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nametert-butyl 4-(6-oxopyridazin-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ncccc2=O)CC1
InChIInChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)16-9-6-11(7-10-16)17-12(18)5-4-8-15-17/h4-5,8,11H,6-7,9-10H2,1-3H3
InChIKeyWKLULUQSVLVSOX-UHFFFAOYSA-N
XLogP1.82
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-oxopyridazin-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-oxopyridazin-1-yl)piperidine-1-carboxylate (CID 68874609) is tert-butyl 4-(6-oxopyridazin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-oxopyridazin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-oxopyridazin-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2ncccc2=O)CC1.
What is the InChIKey of tert-butyl 4-(6-oxopyridazin-1-yl)piperidine-1-carboxylate?
The InChIKey is WKLULUQSVLVSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)16-9-6-11(7-10-16)17-12(18)5-4-8-15-17/h4-5,8,11H,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 4-(6-oxopyridazin-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(6-oxopyridazin-1-yl)piperidine-1-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-oxopyridazin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 68874609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).