methyl (2S)-4-methyl-2-[4-methyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]pentanoate

C14H20N2O4 — CID 168984509

IUPACmethyl (2S)-4-methyl-2-[4-methyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)n1nc(CC=O)c(C)cc1=O
InChIInChI=1S/C14H20N2O4/c1-9(2)7-12(14(19)20-4)16-13(18)8-10(3)11(15-16)5-6-17/h6,8-9,12H,5,7H2,1-4H3/t12-/m0/s1
InChIKeyMGGJFUPIELZAGA-LBPRGKRZSA-N
MW280.32 g/mol
LogP1.05
Rot. Bonds6

About methyl (2S)-4-methyl-2-[4-methyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]pentanoate

methyl (2S)-4-methyl-2-[4-methyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]pentanoate (PubChem CID 168984509) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[4-methyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[4-methyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]pentanoate
PubChem CID168984509
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namemethyl (2S)-4-methyl-2-[4-methyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)n1nc(CC=O)c(C)cc1=O
InChIInChI=1S/C14H20N2O4/c1-9(2)7-12(14(19)20-4)16-13(18)8-10(3)11(15-16)5-6-17/h6,8-9,12H,5,7H2,1-4H3/t12-/m0/s1
InChIKeyMGGJFUPIELZAGA-LBPRGKRZSA-N
XLogP1.05
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[4-methyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[4-methyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]pentanoate (CID 168984509) is methyl (2S)-4-methyl-2-[4-methyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[4-methyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[4-methyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]pentanoate is COC(=O)[C@H](CC(C)C)n1nc(CC=O)c(C)cc1=O.
What is the InChIKey of methyl (2S)-4-methyl-2-[4-methyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]pentanoate?
The InChIKey is MGGJFUPIELZAGA-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9(2)7-12(14(19)20-4)16-13(18)8-10(3)11(15-16)5-6-17/h6,8-9,12H,5,7H2,1-4H3/t12-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[4-methyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]pentanoate?
methyl (2S)-4-methyl-2-[4-methyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]pentanoate has a molecular weight of 280.32 g/mol, XLogP of 1.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[4-methyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]pentanoate is sourced from PubChem (CID 168984509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).