dimethyl 2-[[formyl(methyl)amino]methyl]butanedioate

C9H15NO5 — CID 25128449

IUPACdimethyl 2-[[formyl(methyl)amino]methyl]butanedioate
SMILESCOC(=O)CC(CN(C)C=O)C(=O)OC
InChIInChI=1S/C9H15NO5/c1-10(6-11)5-7(9(13)15-3)4-8(12)14-2/h6-7H,4-5H2,1-3H3
InChIKeyROXNQDZOONHIOX-UHFFFAOYSA-N
MW217.22 g/mol
LogP-0.57
Rot. Bonds6

About dimethyl 2-[[formyl(methyl)amino]methyl]butanedioate

dimethyl 2-[[formyl(methyl)amino]methyl]butanedioate (PubChem CID 25128449) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is dimethyl 2-[[formyl(methyl)amino]methyl]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[[formyl(methyl)amino]methyl]butanedioate
PubChem CID25128449
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Namedimethyl 2-[[formyl(methyl)amino]methyl]butanedioate
SMILESCOC(=O)CC(CN(C)C=O)C(=O)OC
InChIInChI=1S/C9H15NO5/c1-10(6-11)5-7(9(13)15-3)4-8(12)14-2/h6-7H,4-5H2,1-3H3
InChIKeyROXNQDZOONHIOX-UHFFFAOYSA-N
XLogP-0.57
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(dimethylamino)methyl]butanedioate
CID 11106437
methyl 3-[formyl(methyl)amino]-2-methylpropanoate
CID 64992660
trimethyl hexane-1,2,4-tricarboxylate
CID 58784992
dimethyl 2-phosphanylbutanedioate
CID 57266092
(4-methoxy-2-methoxycarbonyl-4-oxobutyl)-oxido-oxophosphanium
CID 6372064
dimethyl (2R)-2-aminobutanedioate
CID 6994535
methyl 3,4-dimethylpentanoate
CID 554058
(4-methoxy-2-methoxycarbonyl-4-oxobutyl)sulfanylmethyl-trimethylazanium
CID 89220490
N,N-dimethylmethanamine;methyl 3-hydroxybutanoate
CID 174690053
dimethyl 3-buta-1,3-dien-2-ylpentanedioate
CID 11769793
dimethyl 2-[2-(1,4-dimethoxy-1,4-dioxobutan-2-yl)iminoethylideneamino]butanedioate
CID 101269245
methyl 3,3-diaminopropanoate;hydrochloride
CID 140507920

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[formyl(methyl)amino]methyl]butanedioate?
The IUPAC name of dimethyl 2-[[formyl(methyl)amino]methyl]butanedioate (CID 25128449) is dimethyl 2-[[formyl(methyl)amino]methyl]butanedioate.
What is the SMILES notation for dimethyl 2-[[formyl(methyl)amino]methyl]butanedioate?
The canonical SMILES for dimethyl 2-[[formyl(methyl)amino]methyl]butanedioate is COC(=O)CC(CN(C)C=O)C(=O)OC.
What is the InChIKey of dimethyl 2-[[formyl(methyl)amino]methyl]butanedioate?
The InChIKey is ROXNQDZOONHIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5/c1-10(6-11)5-7(9(13)15-3)4-8(12)14-2/h6-7H,4-5H2,1-3H3.
What are the key properties of dimethyl 2-[[formyl(methyl)amino]methyl]butanedioate?
dimethyl 2-[[formyl(methyl)amino]methyl]butanedioate has a molecular weight of 217.22 g/mol, XLogP of -0.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[formyl(methyl)amino]methyl]butanedioate is sourced from PubChem (CID 25128449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).