methyl 3-[(6-aminopyridazin-3-yl)methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate

C13H15F3N4O3 — CID 170339813

IUPACmethyl 3-[(6-aminopyridazin-3-yl)methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate
SMILESCOC(=O)C1(Cc2ccc(N)nn2)CC(C(F)(F)F)CNC1=O
InChIInChI=1S/C13H15F3N4O3/c1-23-11(22)12(5-8-2-3-9(17)20-19-8)4-7(13(14,15)16)6-18-10(12)21/h2-3,7H,4-6H2,1H3,(H2,17,20)(H,18,21)
InChIKeyOZRKNXGIABTOKP-UHFFFAOYSA-N
MW332.28 g/mol
LogP0.46
Rot. Bonds3

About methyl 3-[(6-aminopyridazin-3-yl)methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate

methyl 3-[(6-aminopyridazin-3-yl)methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate (PubChem CID 170339813) has the molecular formula C13H15F3N4O3 and a molecular weight of 332.28 g/mol. Its IUPAC name is methyl 3-[(6-aminopyridazin-3-yl)methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(6-aminopyridazin-3-yl)methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate
PubChem CID170339813
Molecular FormulaC13H15F3N4O3
Molecular Weight332.28 g/mol
Exact Mass332.11
IUPAC Namemethyl 3-[(6-aminopyridazin-3-yl)methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate
SMILESCOC(=O)C1(Cc2ccc(N)nn2)CC(C(F)(F)F)CNC1=O
InChIInChI=1S/C13H15F3N4O3/c1-23-11(22)12(5-8-2-3-9(17)20-19-8)4-7(13(14,15)16)6-18-10(12)21/h2-3,7H,4-6H2,1H3,(H2,17,20)(H,18,21)
InChIKeyOZRKNXGIABTOKP-UHFFFAOYSA-N
XLogP0.46
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-aminopyridazin-3-yl)methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate?
The IUPAC name of methyl 3-[(6-aminopyridazin-3-yl)methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate (CID 170339813) is methyl 3-[(6-aminopyridazin-3-yl)methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 3-[(6-aminopyridazin-3-yl)methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate?
The canonical SMILES for methyl 3-[(6-aminopyridazin-3-yl)methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate is COC(=O)C1(Cc2ccc(N)nn2)CC(C(F)(F)F)CNC1=O.
What is the InChIKey of methyl 3-[(6-aminopyridazin-3-yl)methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate?
The InChIKey is OZRKNXGIABTOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O3/c1-23-11(22)12(5-8-2-3-9(17)20-19-8)4-7(13(14,15)16)6-18-10(12)21/h2-3,7H,4-6H2,1H3,(H2,17,20)(H,18,21).
What are the key properties of methyl 3-[(6-aminopyridazin-3-yl)methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate?
methyl 3-[(6-aminopyridazin-3-yl)methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate has a molecular weight of 332.28 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-aminopyridazin-3-yl)methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate is sourced from PubChem (CID 170339813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).