methyl 2-[2-[(2-methoxycarbonyl-3-oxobutylidene)amino]ethyliminomethyl]-3-oxobutanoate

C14H20N2O6 — CID 90897535

IUPACmethyl 2-[2-[(2-methoxycarbonyl-3-oxobutylidene)amino]ethyliminomethyl]-3-oxobutanoate
SMILESCOC(=O)C(/C=N/CC/N=C/C(C(C)=O)C(=O)OC)C(C)=O
InChIInChI=1S/C14H20N2O6/c1-9(17)11(13(19)21-3)7-15-5-6-16-8-12(10(2)18)14(20)22-4/h7-8,11-12H,5-6H2,1-4H3/b15-7+,16-8+
InChIKeyCZJIKMSXQBIHPE-BGPOSVGRSA-N
MW312.32 g/mol
LogP-0.12
Rot. Bonds9

About methyl 2-[2-[(2-methoxycarbonyl-3-oxobutylidene)amino]ethyliminomethyl]-3-oxobutanoate

methyl 2-[2-[(2-methoxycarbonyl-3-oxobutylidene)amino]ethyliminomethyl]-3-oxobutanoate (PubChem CID 90897535) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is methyl 2-[2-[(2-methoxycarbonyl-3-oxobutylidene)amino]ethyliminomethyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[2-[(2-methoxycarbonyl-3-oxobutylidene)amino]ethyliminomethyl]-3-oxobutanoate
PubChem CID90897535
Molecular FormulaC14H20N2O6
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Namemethyl 2-[2-[(2-methoxycarbonyl-3-oxobutylidene)amino]ethyliminomethyl]-3-oxobutanoate
SMILESCOC(=O)C(/C=N/CC/N=C/C(C(C)=O)C(=O)OC)C(C)=O
InChIInChI=1S/C14H20N2O6/c1-9(17)11(13(19)21-3)7-15-5-6-16-8-12(10(2)18)14(20)22-4/h7-8,11-12H,5-6H2,1-4H3/b15-7+,16-8+
InChIKeyCZJIKMSXQBIHPE-BGPOSVGRSA-N
XLogP-0.12
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]-3-oxobutanoate
CID 91046606
Methyl 3-oxo-2-(propyliminomethyl)butanoate
CID 91575217
(2-Ethoxycarbonyl-3-oxobutylidene)-dimethylazanium
CID 123314001
Methyl 2-(methyliminomethyl)-3-oxobutanoate
CID 123481722
Ethyl 2-(butan-2-yliminomethyl)-3-oxobutanoate
CID 123878549
Ethyl 2-((carbamoylimino)methyl)-3-oxobutanoate
CID 168444781

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2-methoxycarbonyl-3-oxobutylidene)amino]ethyliminomethyl]-3-oxobutanoate?
The IUPAC name of methyl 2-[2-[(2-methoxycarbonyl-3-oxobutylidene)amino]ethyliminomethyl]-3-oxobutanoate (CID 90897535) is methyl 2-[2-[(2-methoxycarbonyl-3-oxobutylidene)amino]ethyliminomethyl]-3-oxobutanoate.
What is the SMILES notation for methyl 2-[2-[(2-methoxycarbonyl-3-oxobutylidene)amino]ethyliminomethyl]-3-oxobutanoate?
The canonical SMILES for methyl 2-[2-[(2-methoxycarbonyl-3-oxobutylidene)amino]ethyliminomethyl]-3-oxobutanoate is COC(=O)C(/C=N/CC/N=C/C(C(C)=O)C(=O)OC)C(C)=O.
What is the InChIKey of methyl 2-[2-[(2-methoxycarbonyl-3-oxobutylidene)amino]ethyliminomethyl]-3-oxobutanoate?
The InChIKey is CZJIKMSXQBIHPE-BGPOSVGRSA-N. The full InChI is InChI=1S/C14H20N2O6/c1-9(17)11(13(19)21-3)7-15-5-6-16-8-12(10(2)18)14(20)22-4/h7-8,11-12H,5-6H2,1-4H3/b15-7+,16-8+.
What are the key properties of methyl 2-[2-[(2-methoxycarbonyl-3-oxobutylidene)amino]ethyliminomethyl]-3-oxobutanoate?
methyl 2-[2-[(2-methoxycarbonyl-3-oxobutylidene)amino]ethyliminomethyl]-3-oxobutanoate has a molecular weight of 312.32 g/mol, XLogP of -0.12, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2-methoxycarbonyl-3-oxobutylidene)amino]ethyliminomethyl]-3-oxobutanoate is sourced from PubChem (CID 90897535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).