4-[dimethylaminooxy(methyl)amino]but-2-enoic acid

C7H14N2O3 — CID 54139636

IUPAC4-[dimethylaminooxy(methyl)amino]but-2-enoic acid
SMILESCN(C)ON(C)CC=CC(=O)O
InChIInChI=1S/C7H14N2O3/c1-8(2)12-9(3)6-4-5-7(10)11/h4-5H,6H2,1-3H3,(H,10,11)
InChIKeyOAEJLVJGGRJQSF-UHFFFAOYSA-N
MW174.20 g/mol
LogP-0.03
Rot. Bonds5

About 4-[dimethylaminooxy(methyl)amino]but-2-enoic acid

4-[dimethylaminooxy(methyl)amino]but-2-enoic acid (PubChem CID 54139636) has the molecular formula C7H14N2O3 and a molecular weight of 174.20 g/mol. Its IUPAC name is 4-[dimethylaminooxy(methyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name4-[dimethylaminooxy(methyl)amino]but-2-enoic acid
PubChem CID54139636
Molecular FormulaC7H14N2O3
Molecular Weight174.20 g/mol
Exact Mass174.10
IUPAC Name4-[dimethylaminooxy(methyl)amino]but-2-enoic acid
SMILESCN(C)ON(C)CC=CC(=O)O
InChIInChI=1S/C7H14N2O3/c1-8(2)12-9(3)6-4-5-7(10)11/h4-5H,6H2,1-3H3,(H,10,11)
InChIKeyOAEJLVJGGRJQSF-UHFFFAOYSA-N
XLogP-0.03
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis((E)-4-(dimethylamino)but-2-enoic acid);methyl (E)-4-(dimethylamino)but-2-enoate;dihydrochloride
CID 159888190
4-[methyl(propyl)amino]but-2-enoic acid
CID 76941132
4-[butan-2-yl(methyl)amino]but-2-enoic acid
CID 76941134
(E)-4-[3-(dimethylamino)propyl-methylamino]but-2-enoic acid
CID 63693869
(E)-4-[cyclobutyl(methyl)amino]but-2-enoic acid
CID 71209049
(E)-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]but-2-enoic acid
CID 167486900
4-[3,3-dimethylbutan-2-yl(methyl)amino]but-2-enoic acid
CID 76940914
hepta-2,5-dienedioic acid
CID 74058962
4-[2-(dimethylamino)ethyl-propylamino]but-2-enoic acid
CID 76941099
(E)-pent-2-enoic acid
CID 638122
(E)-4-(N,4-dimethylanilino)but-2-enoic acid
CID 62341561
(E)-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]but-2-enoic acid
CID 62343537

Frequently Asked Questions

What is the IUPAC name of 4-[dimethylaminooxy(methyl)amino]but-2-enoic acid?
The IUPAC name of 4-[dimethylaminooxy(methyl)amino]but-2-enoic acid (CID 54139636) is 4-[dimethylaminooxy(methyl)amino]but-2-enoic acid.
What is the SMILES notation for 4-[dimethylaminooxy(methyl)amino]but-2-enoic acid?
The canonical SMILES for 4-[dimethylaminooxy(methyl)amino]but-2-enoic acid is CN(C)ON(C)CC=CC(=O)O.
What is the InChIKey of 4-[dimethylaminooxy(methyl)amino]but-2-enoic acid?
The InChIKey is OAEJLVJGGRJQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O3/c1-8(2)12-9(3)6-4-5-7(10)11/h4-5H,6H2,1-3H3,(H,10,11).
What are the key properties of 4-[dimethylaminooxy(methyl)amino]but-2-enoic acid?
4-[dimethylaminooxy(methyl)amino]but-2-enoic acid has a molecular weight of 174.20 g/mol, XLogP of -0.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethylaminooxy(methyl)amino]but-2-enoic acid is sourced from PubChem (CID 54139636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).