ethyl (3E)-3-amino-3-hydroxyimino-2-methylpropanoate

C6H12N2O3 — CID 86678959

IUPACethyl (3E)-3-amino-3-hydroxyimino-2-methylpropanoate
SMILESCCOC(=O)C(C)/C(N)=N\O
InChIInChI=1S/C6H12N2O3/c1-3-11-6(9)4(2)5(7)8-10/h4,10H,3H2,1-2H3,(H2,7,8)
InChIKeyJLZPDAUUFQDYIR-UHFFFAOYSA-N
MW160.17 g/mol
LogP-0.07
Rot. Bonds3

About ethyl (3E)-3-amino-3-hydroxyimino-2-methylpropanoate

ethyl (3E)-3-amino-3-hydroxyimino-2-methylpropanoate (PubChem CID 86678959) has the molecular formula C6H12N2O3 and a molecular weight of 160.17 g/mol. Its IUPAC name is ethyl (3E)-3-amino-3-hydroxyimino-2-methylpropanoate.

Molecular Properties

Compound Nameethyl (3E)-3-amino-3-hydroxyimino-2-methylpropanoate
PubChem CID86678959
Molecular FormulaC6H12N2O3
Molecular Weight160.17 g/mol
Exact Mass160.08
IUPAC Nameethyl (3E)-3-amino-3-hydroxyimino-2-methylpropanoate
SMILESCCOC(=O)C(C)/C(N)=N\O
InChIInChI=1S/C6H12N2O3/c1-3-11-6(9)4(2)5(7)8-10/h4,10H,3H2,1-2H3,(H2,7,8)
InChIKeyJLZPDAUUFQDYIR-UHFFFAOYSA-N
XLogP-0.07
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-3-amino-3-hydroxyimino-2-methylpropanoate?
The IUPAC name of ethyl (3E)-3-amino-3-hydroxyimino-2-methylpropanoate (CID 86678959) is ethyl (3E)-3-amino-3-hydroxyimino-2-methylpropanoate.
What is the SMILES notation for ethyl (3E)-3-amino-3-hydroxyimino-2-methylpropanoate?
The canonical SMILES for ethyl (3E)-3-amino-3-hydroxyimino-2-methylpropanoate is CCOC(=O)C(C)/C(N)=N\O.
What is the InChIKey of ethyl (3E)-3-amino-3-hydroxyimino-2-methylpropanoate?
The InChIKey is JLZPDAUUFQDYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O3/c1-3-11-6(9)4(2)5(7)8-10/h4,10H,3H2,1-2H3,(H2,7,8).
What are the key properties of ethyl (3E)-3-amino-3-hydroxyimino-2-methylpropanoate?
ethyl (3E)-3-amino-3-hydroxyimino-2-methylpropanoate has a molecular weight of 160.17 g/mol, XLogP of -0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-3-amino-3-hydroxyimino-2-methylpropanoate is sourced from PubChem (CID 86678959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).