ethyl 2-(hydroxyamino)-3-oxobutanoate

C6H11NO4 — CID 57252315

IUPACethyl 2-(hydroxyamino)-3-oxobutanoate
SMILESCCOC(=O)C(NO)C(C)=O
InChIInChI=1S/C6H11NO4/c1-3-11-6(9)5(7-10)4(2)8/h5,7,10H,3H2,1-2H3
InChIKeyWKLHTCFWKWRKTI-UHFFFAOYSA-N
MW161.16 g/mol
LogP-0.51
Rot. Bonds4

About ethyl 2-(hydroxyamino)-3-oxobutanoate

ethyl 2-(hydroxyamino)-3-oxobutanoate (PubChem CID 57252315) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is ethyl 2-(hydroxyamino)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(hydroxyamino)-3-oxobutanoate
PubChem CID57252315
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Nameethyl 2-(hydroxyamino)-3-oxobutanoate
SMILESCCOC(=O)C(NO)C(C)=O
InChIInChI=1S/C6H11NO4/c1-3-11-6(9)5(7-10)4(2)8/h5,7,10H,3H2,1-2H3
InChIKeyWKLHTCFWKWRKTI-UHFFFAOYSA-N
XLogP-0.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-(ethoxycarbonylamino)-3-oxobutanoate
CID 11096045
diethyl 2-acetamidopropanedioate;diethyl 2-aminopropanedioate;hydrochloride
CID 159088657
diethyl 2-(butanoylamino)propanedioate
CID 13130446
ethyl 2-acetamido-4-bromo-3-oxobutanoate
CID 15137540
diethyl 2-[(3-ethoxy-3-oxopropanoyl)amino]propanedioate
CID 568364
diethyl 2-(2,2-dimethylpropanoylamino)propanedioate
CID 43423034
ethyl (2R,3S)-3-hydroxy-2-methyl-4-oxopentanoate
CID 58991559
1-O-ethyl 3-O-methyl (2S)-2-methoxypropanedioate
CID 97304780
ethene;ethyl 2-amino-3-oxobutanoate
CID 88717522
sodium;ethyl 2-methyl-3-oxobutanoate;hydride
CID 173323934
ethyl 2-[(4-ethoxybenzoyl)amino]-3-oxobutanoate
CID 155594219
ethyl (2R)-2-acetamido-4,4,4-trichloro-3-oxobutanoate
CID 2313183

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(hydroxyamino)-3-oxobutanoate?
The IUPAC name of ethyl 2-(hydroxyamino)-3-oxobutanoate (CID 57252315) is ethyl 2-(hydroxyamino)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(hydroxyamino)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(hydroxyamino)-3-oxobutanoate is CCOC(=O)C(NO)C(C)=O.
What is the InChIKey of ethyl 2-(hydroxyamino)-3-oxobutanoate?
The InChIKey is WKLHTCFWKWRKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4/c1-3-11-6(9)5(7-10)4(2)8/h5,7,10H,3H2,1-2H3.
What are the key properties of ethyl 2-(hydroxyamino)-3-oxobutanoate?
ethyl 2-(hydroxyamino)-3-oxobutanoate has a molecular weight of 161.16 g/mol, XLogP of -0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(hydroxyamino)-3-oxobutanoate is sourced from PubChem (CID 57252315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).