dimethyl 2-[2-(1,4-dimethoxy-1,4-dioxobutan-2-yl)iminoethylideneamino]butanedioate

C14H20N2O8 — CID 101269245

IUPACdimethyl 2-[2-(1,4-dimethoxy-1,4-dioxobutan-2-yl)iminoethylideneamino]butanedioate
SMILESCOC(=O)CC(/N=C/C=N/C(CC(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C14H20N2O8/c1-21-11(17)7-9(13(19)23-3)15-5-6-16-10(14(20)24-4)8-12(18)22-2/h5-6,9-10H,7-8H2,1-4H3/b15-5+,16-6+
InChIKeyYAMQPAVXHIRLDZ-IAGONARPSA-N
MW344.32 g/mol
LogP-0.66
Rot. Bonds9

About dimethyl 2-[2-(1,4-dimethoxy-1,4-dioxobutan-2-yl)iminoethylideneamino]butanedioate

dimethyl 2-[2-(1,4-dimethoxy-1,4-dioxobutan-2-yl)iminoethylideneamino]butanedioate (PubChem CID 101269245) has the molecular formula C14H20N2O8 and a molecular weight of 344.32 g/mol. Its IUPAC name is dimethyl 2-[2-(1,4-dimethoxy-1,4-dioxobutan-2-yl)iminoethylideneamino]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(1,4-dimethoxy-1,4-dioxobutan-2-yl)iminoethylideneamino]butanedioate
PubChem CID101269245
Molecular FormulaC14H20N2O8
Molecular Weight344.32 g/mol
Exact Mass344.12
IUPAC Namedimethyl 2-[2-(1,4-dimethoxy-1,4-dioxobutan-2-yl)iminoethylideneamino]butanedioate
SMILESCOC(=O)CC(/N=C/C=N/C(CC(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C14H20N2O8/c1-21-11(17)7-9(13(19)23-3)15-5-6-16-10(14(20)24-4)8-12(18)22-2/h5-6,9-10H,7-8H2,1-4H3/b15-5+,16-6+
InChIKeyYAMQPAVXHIRLDZ-IAGONARPSA-N
XLogP-0.66
TPSA129.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2S)-2-azidobutanedioate
CID 165151832
dimethyl 2-phosphanylbutanedioate
CID 57266092
dimethyl (2R)-2-aminobutanedioate
CID 6994535
methyl 3,4-dimethylpentanoate
CID 554058
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
methyl 3,3-diaminopropanoate;hydrochloride
CID 140507920
dimethyl (2R,3S)-2,3-dihydroxypentanedioate
CID 10943312
dimethyl (2S,3R)-2,3-dihydroxypentanedioate
CID 132966642
dimethyl 2-(1-nitrosoethyl)butanedioate
CID 145121198
methyl (3S)-4-amino-3-methyl-4-oxobutanoate
CID 146955402
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
methyl 3-amino-3-hydroxypropanoate;hydrochloride
CID 87417987

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(1,4-dimethoxy-1,4-dioxobutan-2-yl)iminoethylideneamino]butanedioate?
The IUPAC name of dimethyl 2-[2-(1,4-dimethoxy-1,4-dioxobutan-2-yl)iminoethylideneamino]butanedioate (CID 101269245) is dimethyl 2-[2-(1,4-dimethoxy-1,4-dioxobutan-2-yl)iminoethylideneamino]butanedioate.
What is the SMILES notation for dimethyl 2-[2-(1,4-dimethoxy-1,4-dioxobutan-2-yl)iminoethylideneamino]butanedioate?
The canonical SMILES for dimethyl 2-[2-(1,4-dimethoxy-1,4-dioxobutan-2-yl)iminoethylideneamino]butanedioate is COC(=O)CC(/N=C/C=N/C(CC(=O)OC)C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-(1,4-dimethoxy-1,4-dioxobutan-2-yl)iminoethylideneamino]butanedioate?
The InChIKey is YAMQPAVXHIRLDZ-IAGONARPSA-N. The full InChI is InChI=1S/C14H20N2O8/c1-21-11(17)7-9(13(19)23-3)15-5-6-16-10(14(20)24-4)8-12(18)22-2/h5-6,9-10H,7-8H2,1-4H3/b15-5+,16-6+.
What are the key properties of dimethyl 2-[2-(1,4-dimethoxy-1,4-dioxobutan-2-yl)iminoethylideneamino]butanedioate?
dimethyl 2-[2-(1,4-dimethoxy-1,4-dioxobutan-2-yl)iminoethylideneamino]butanedioate has a molecular weight of 344.32 g/mol, XLogP of -0.66, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(1,4-dimethoxy-1,4-dioxobutan-2-yl)iminoethylideneamino]butanedioate is sourced from PubChem (CID 101269245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).