ethyl (3E)-3-amino-3-[(3-ethoxy-3-oxopropanoyl)hydrazinylidene]propanoate

C10H17N3O5 — CID 134111598

IUPACethyl (3E)-3-amino-3-[(3-ethoxy-3-oxopropanoyl)hydrazinylidene]propanoate
SMILESCCOC(=O)CC(=O)N/N=C(/N)CC(=O)OCC
InChIInChI=1S/C10H17N3O5/c1-3-17-9(15)5-7(11)12-13-8(14)6-10(16)18-4-2/h3-6H2,1-2H3,(H2,11,12)(H,13,14)
InChIKeyJKZGWMNZPIVQCS-UHFFFAOYSA-N
MW259.26 g/mol
LogP-0.72
Rot. Bonds7

About ethyl (3E)-3-amino-3-[(3-ethoxy-3-oxopropanoyl)hydrazinylidene]propanoate

ethyl (3E)-3-amino-3-[(3-ethoxy-3-oxopropanoyl)hydrazinylidene]propanoate (PubChem CID 134111598) has the molecular formula C10H17N3O5 and a molecular weight of 259.26 g/mol. Its IUPAC name is ethyl (3E)-3-amino-3-[(3-ethoxy-3-oxopropanoyl)hydrazinylidene]propanoate.

Molecular Properties

Compound Nameethyl (3E)-3-amino-3-[(3-ethoxy-3-oxopropanoyl)hydrazinylidene]propanoate
PubChem CID134111598
Molecular FormulaC10H17N3O5
Molecular Weight259.26 g/mol
Exact Mass259.12
IUPAC Nameethyl (3E)-3-amino-3-[(3-ethoxy-3-oxopropanoyl)hydrazinylidene]propanoate
SMILESCCOC(=O)CC(=O)N/N=C(/N)CC(=O)OCC
InChIInChI=1S/C10H17N3O5/c1-3-17-9(15)5-7(11)12-13-8(14)6-10(16)18-4-2/h3-6H2,1-2H3,(H2,11,12)(H,13,14)
InChIKeyJKZGWMNZPIVQCS-UHFFFAOYSA-N
XLogP-0.72
TPSA120.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[(3-ethoxy-3-oxopropanoyl)hydrazinylidene]propanoate?
The IUPAC name of ethyl (3E)-3-amino-3-[(3-ethoxy-3-oxopropanoyl)hydrazinylidene]propanoate (CID 134111598) is ethyl (3E)-3-amino-3-[(3-ethoxy-3-oxopropanoyl)hydrazinylidene]propanoate.
What is the SMILES notation for ethyl (3E)-3-amino-3-[(3-ethoxy-3-oxopropanoyl)hydrazinylidene]propanoate?
The canonical SMILES for ethyl (3E)-3-amino-3-[(3-ethoxy-3-oxopropanoyl)hydrazinylidene]propanoate is CCOC(=O)CC(=O)N/N=C(/N)CC(=O)OCC.
What is the InChIKey of ethyl (3E)-3-amino-3-[(3-ethoxy-3-oxopropanoyl)hydrazinylidene]propanoate?
The InChIKey is JKZGWMNZPIVQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O5/c1-3-17-9(15)5-7(11)12-13-8(14)6-10(16)18-4-2/h3-6H2,1-2H3,(H2,11,12)(H,13,14).
What are the key properties of ethyl (3E)-3-amino-3-[(3-ethoxy-3-oxopropanoyl)hydrazinylidene]propanoate?
ethyl (3E)-3-amino-3-[(3-ethoxy-3-oxopropanoyl)hydrazinylidene]propanoate has a molecular weight of 259.26 g/mol, XLogP of -0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-3-amino-3-[(3-ethoxy-3-oxopropanoyl)hydrazinylidene]propanoate is sourced from PubChem (CID 134111598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).