tert-butyl 4-(4,5-dichloro-6-oxopyridazin-1-yl)piperidine-1-carboxylate

C14H19Cl2N3O3 — CID 168963422

IUPACtert-butyl 4-(4,5-dichloro-6-oxopyridazin-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ncc(Cl)c(Cl)c2=O)CC1
InChIInChI=1S/C14H19Cl2N3O3/c1-14(2,3)22-13(21)18-6-4-9(5-7-18)19-12(20)11(16)10(15)8-17-19/h8-9H,4-7H2,1-3H3
InChIKeyVWYCWKDYUCLTOL-UHFFFAOYSA-N
MW348.23 g/mol
LogP3.12
Rot. Bonds1

About tert-butyl 4-(4,5-dichloro-6-oxopyridazin-1-yl)piperidine-1-carboxylate

tert-butyl 4-(4,5-dichloro-6-oxopyridazin-1-yl)piperidine-1-carboxylate (PubChem CID 168963422) has the molecular formula C14H19Cl2N3O3 and a molecular weight of 348.23 g/mol. Its IUPAC name is tert-butyl 4-(4,5-dichloro-6-oxopyridazin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4,5-dichloro-6-oxopyridazin-1-yl)piperidine-1-carboxylate
PubChem CID168963422
Molecular FormulaC14H19Cl2N3O3
Molecular Weight348.23 g/mol
Exact Mass347.08
IUPAC Nametert-butyl 4-(4,5-dichloro-6-oxopyridazin-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ncc(Cl)c(Cl)c2=O)CC1
InChIInChI=1S/C14H19Cl2N3O3/c1-14(2,3)22-13(21)18-6-4-9(5-7-18)19-12(20)11(16)10(15)8-17-19/h8-9H,4-7H2,1-3H3
InChIKeyVWYCWKDYUCLTOL-UHFFFAOYSA-N
XLogP3.12
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4,5-dichloro-6-oxopyridazin-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4,5-dichloro-6-oxopyridazin-1-yl)piperidine-1-carboxylate (CID 168963422) is tert-butyl 4-(4,5-dichloro-6-oxopyridazin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4,5-dichloro-6-oxopyridazin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4,5-dichloro-6-oxopyridazin-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2ncc(Cl)c(Cl)c2=O)CC1.
What is the InChIKey of tert-butyl 4-(4,5-dichloro-6-oxopyridazin-1-yl)piperidine-1-carboxylate?
The InChIKey is VWYCWKDYUCLTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N3O3/c1-14(2,3)22-13(21)18-6-4-9(5-7-18)19-12(20)11(16)10(15)8-17-19/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(4,5-dichloro-6-oxopyridazin-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(4,5-dichloro-6-oxopyridazin-1-yl)piperidine-1-carboxylate has a molecular weight of 348.23 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4,5-dichloro-6-oxopyridazin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 168963422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).