2-benzoyloxy-3-(dimethylaminooxy)butanedioic acid

C13H15NO7 — CID 174297742

IUPAC2-benzoyloxy-3-(dimethylaminooxy)butanedioic acid
SMILESCN(C)OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H15NO7/c1-14(2)21-10(12(17)18)9(11(15)16)20-13(19)8-6-4-3-5-7-8/h3-7,9-10H,1-2H3,(H,15,16)(H,17,18)
InChIKeyQXQCLUFJTCVDAW-UHFFFAOYSA-N
MW297.26 g/mol
LogP0.24
Rot. Bonds7

About 2-benzoyloxy-3-(dimethylaminooxy)butanedioic acid

2-benzoyloxy-3-(dimethylaminooxy)butanedioic acid (PubChem CID 174297742) has the molecular formula C13H15NO7 and a molecular weight of 297.26 g/mol. Its IUPAC name is 2-benzoyloxy-3-(dimethylaminooxy)butanedioic acid.

Molecular Properties

Compound Name2-benzoyloxy-3-(dimethylaminooxy)butanedioic acid
PubChem CID174297742
Molecular FormulaC13H15NO7
Molecular Weight297.26 g/mol
Exact Mass297.08
IUPAC Name2-benzoyloxy-3-(dimethylaminooxy)butanedioic acid
SMILESCN(C)OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H15NO7/c1-14(2)21-10(12(17)18)9(11(15)16)20-13(19)8-6-4-3-5-7-8/h3-7,9-10H,1-2H3,(H,15,16)(H,17,18)
InChIKeyQXQCLUFJTCVDAW-UHFFFAOYSA-N
XLogP0.24
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid
CID 159363648
(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid
CID 171380866
[(2S,3S)-2,3-dibenzoyloxy-3-carboxypropanoyl]oxidanium
CID 162457899
2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate
CID 3250275
(2R,3R)-2,3-dibenzoyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 14143478
2-benzoyloxy-3-hydroxybutanedioic acid;hydrate
CID 70424057
2-amino-3-benzoyloxybutanedioic acid
CID 10198923
(2S,3R)-3-acetyloxy-2-benzoyloxybutanoic acid
CID 132579135
2-(2,3-dibenzoyloxy-3-carboxypropanoyl)oxy-3-hydroxybutanedioic acid
CID 68754438
(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301449
(2R,3S)-4-(2-benzoylhydrazinyl)-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301714
2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid
CID 10273497

Frequently Asked Questions

What is the IUPAC name of 2-benzoyloxy-3-(dimethylaminooxy)butanedioic acid?
The IUPAC name of 2-benzoyloxy-3-(dimethylaminooxy)butanedioic acid (CID 174297742) is 2-benzoyloxy-3-(dimethylaminooxy)butanedioic acid.
What is the SMILES notation for 2-benzoyloxy-3-(dimethylaminooxy)butanedioic acid?
The canonical SMILES for 2-benzoyloxy-3-(dimethylaminooxy)butanedioic acid is CN(C)OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-benzoyloxy-3-(dimethylaminooxy)butanedioic acid?
The InChIKey is QXQCLUFJTCVDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO7/c1-14(2)21-10(12(17)18)9(11(15)16)20-13(19)8-6-4-3-5-7-8/h3-7,9-10H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-benzoyloxy-3-(dimethylaminooxy)butanedioic acid?
2-benzoyloxy-3-(dimethylaminooxy)butanedioic acid has a molecular weight of 297.26 g/mol, XLogP of 0.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxy-3-(dimethylaminooxy)butanedioic acid is sourced from PubChem (CID 174297742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).