methyl (2S)-2-[5-cyclopropyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]-4-methylpentanoate

C16H22N2O4 — CID 168984619

IUPACmethyl (2S)-2-[5-cyclopropyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)n1nc(CC=O)cc(C2CC2)c1=O
InChIInChI=1S/C16H22N2O4/c1-10(2)8-14(16(21)22-3)18-15(20)13(11-4-5-11)9-12(17-18)6-7-19/h7,9-11,14H,4-6,8H2,1-3H3/t14-/m0/s1
InChIKeyKNBVWIQQVFJAAY-AWEZNQCLSA-N
MW306.36 g/mol
LogP1.62
Rot. Bonds7

About methyl (2S)-2-[5-cyclopropyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]-4-methylpentanoate

methyl (2S)-2-[5-cyclopropyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]-4-methylpentanoate (PubChem CID 168984619) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl (2S)-2-[5-cyclopropyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[5-cyclopropyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]-4-methylpentanoate
PubChem CID168984619
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namemethyl (2S)-2-[5-cyclopropyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)n1nc(CC=O)cc(C2CC2)c1=O
InChIInChI=1S/C16H22N2O4/c1-10(2)8-14(16(21)22-3)18-15(20)13(11-4-5-11)9-12(17-18)6-7-19/h7,9-11,14H,4-6,8H2,1-3H3/t14-/m0/s1
InChIKeyKNBVWIQQVFJAAY-AWEZNQCLSA-N
XLogP1.62
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.62
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)-2-[5-cyclopropyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[5-cyclopropyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]-4-methylpentanoate (CID 168984619) is methyl (2S)-2-[5-cyclopropyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[5-cyclopropyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[5-cyclopropyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)n1nc(CC=O)cc(C2CC2)c1=O.
What is the InChIKey of methyl (2S)-2-[5-cyclopropyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]-4-methylpentanoate?
The InChIKey is KNBVWIQQVFJAAY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-10(2)8-14(16(21)22-3)18-15(20)13(11-4-5-11)9-12(17-18)6-7-19/h7,9-11,14H,4-6,8H2,1-3H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[5-cyclopropyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]-4-methylpentanoate?
methyl (2S)-2-[5-cyclopropyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]-4-methylpentanoate has a molecular weight of 306.36 g/mol, XLogP of 1.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[5-cyclopropyl-6-oxo-3-(2-oxoethyl)pyridazin-1-yl]-4-methylpentanoate is sourced from PubChem (CID 168984619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).