tert-butyl (3R)-3-(5-chloro-6-oxopyridazin-1-yl)piperidine-1-carboxylate

C14H20ClN3O3 — CID 166162690

IUPACtert-butyl (3R)-3-(5-chloro-6-oxopyridazin-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](n2nccc(Cl)c2=O)C1
InChIInChI=1S/C14H20ClN3O3/c1-14(2,3)21-13(20)17-8-4-5-10(9-17)18-12(19)11(15)6-7-16-18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m1/s1
InChIKeyLZSAJADHWGQHQQ-SNVBAGLBSA-N
MW313.79 g/mol
LogP2.47
Rot. Bonds1

About tert-butyl (3R)-3-(5-chloro-6-oxopyridazin-1-yl)piperidine-1-carboxylate

tert-butyl (3R)-3-(5-chloro-6-oxopyridazin-1-yl)piperidine-1-carboxylate (PubChem CID 166162690) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is tert-butyl (3R)-3-(5-chloro-6-oxopyridazin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(5-chloro-6-oxopyridazin-1-yl)piperidine-1-carboxylate
PubChem CID166162690
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Nametert-butyl (3R)-3-(5-chloro-6-oxopyridazin-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](n2nccc(Cl)c2=O)C1
InChIInChI=1S/C14H20ClN3O3/c1-14(2,3)21-13(20)17-8-4-5-10(9-17)18-12(19)11(15)6-7-16-18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m1/s1
InChIKeyLZSAJADHWGQHQQ-SNVBAGLBSA-N
XLogP2.47
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(5-chloro-6-oxopyridazin-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(5-chloro-6-oxopyridazin-1-yl)piperidine-1-carboxylate (CID 166162690) is tert-butyl (3R)-3-(5-chloro-6-oxopyridazin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(5-chloro-6-oxopyridazin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(5-chloro-6-oxopyridazin-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](n2nccc(Cl)c2=O)C1.
What is the InChIKey of tert-butyl (3R)-3-(5-chloro-6-oxopyridazin-1-yl)piperidine-1-carboxylate?
The InChIKey is LZSAJADHWGQHQQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-14(2,3)21-13(20)17-8-4-5-10(9-17)18-12(19)11(15)6-7-16-18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(5-chloro-6-oxopyridazin-1-yl)piperidine-1-carboxylate?
tert-butyl (3R)-3-(5-chloro-6-oxopyridazin-1-yl)piperidine-1-carboxylate has a molecular weight of 313.79 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(5-chloro-6-oxopyridazin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 166162690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).