3-(dimethylamino)-3-oxopropaneperoxoic acid

C5H9NO4 — CID 18684763

IUPAC3-(dimethylamino)-3-oxopropaneperoxoic acid
SMILESCN(C)C(=O)CC(=O)OO
InChIInChI=1S/C5H9NO4/c1-6(2)4(7)3-5(8)10-9/h9H,3H2,1-2H3
InChIKeyMFNSNCRMEHKMFI-UHFFFAOYSA-N
MW147.13 g/mol
LogP-0.52
Rot. Bonds2

About 3-(dimethylamino)-3-oxopropaneperoxoic acid

3-(dimethylamino)-3-oxopropaneperoxoic acid (PubChem CID 18684763) has the molecular formula C5H9NO4 and a molecular weight of 147.13 g/mol. Its IUPAC name is 3-(dimethylamino)-3-oxopropaneperoxoic acid.

Molecular Properties

Compound Name3-(dimethylamino)-3-oxopropaneperoxoic acid
PubChem CID18684763
Molecular FormulaC5H9NO4
Molecular Weight147.13 g/mol
Exact Mass147.05
IUPAC Name3-(dimethylamino)-3-oxopropaneperoxoic acid
SMILESCN(C)C(=O)CC(=O)OO
InChIInChI=1S/C5H9NO4/c1-6(2)4(7)3-5(8)10-9/h9H,3H2,1-2H3
InChIKeyMFNSNCRMEHKMFI-UHFFFAOYSA-N
XLogP-0.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-(dimethylcarbamoyl)acetate
CID 11679835
3-(Dimethylamino)-3-oxopropanoic acid
CID 13627061
3-(Dimethylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 22569163
3-[Acetyl(methyl)amino]-3-oxopropanoic acid
CID 45088623
3-(Dimethylamino)-2-fluoro-3-oxopropanoic acid
CID 55303453
3-Dimethylamino-2-methyl-3-oxopropanoic acid
CID 24972523
(3-Methoxy-3-oxopropanoyl)-methylcarbamic acid
CID 21444809

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-3-oxopropaneperoxoic acid?
The IUPAC name of 3-(dimethylamino)-3-oxopropaneperoxoic acid (CID 18684763) is 3-(dimethylamino)-3-oxopropaneperoxoic acid.
What is the SMILES notation for 3-(dimethylamino)-3-oxopropaneperoxoic acid?
The canonical SMILES for 3-(dimethylamino)-3-oxopropaneperoxoic acid is CN(C)C(=O)CC(=O)OO.
What is the InChIKey of 3-(dimethylamino)-3-oxopropaneperoxoic acid?
The InChIKey is MFNSNCRMEHKMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4/c1-6(2)4(7)3-5(8)10-9/h9H,3H2,1-2H3.
What are the key properties of 3-(dimethylamino)-3-oxopropaneperoxoic acid?
3-(dimethylamino)-3-oxopropaneperoxoic acid has a molecular weight of 147.13 g/mol, XLogP of -0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-3-oxopropaneperoxoic acid is sourced from PubChem (CID 18684763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).