ethyl 2-(1-ethoxyethylideneamino)-3-oxopropanoate

C9H15NO4 — CID 90897758

IUPACethyl 2-(1-ethoxyethylideneamino)-3-oxopropanoate
SMILESCCOC(=O)C(C=O)/N=C(\C)OCC
InChIInChI=1S/C9H15NO4/c1-4-13-7(3)10-8(6-11)9(12)14-5-2/h6,8H,4-5H2,1-3H3/b10-7+
InChIKeyFFLPJSICIQWNKD-JXMROGBWSA-N
MW201.22 g/mol
LogP0.57
Rot. Bonds5

About ethyl 2-(1-ethoxyethylideneamino)-3-oxopropanoate

ethyl 2-(1-ethoxyethylideneamino)-3-oxopropanoate (PubChem CID 90897758) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is ethyl 2-(1-ethoxyethylideneamino)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-(1-ethoxyethylideneamino)-3-oxopropanoate
PubChem CID90897758
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Nameethyl 2-(1-ethoxyethylideneamino)-3-oxopropanoate
SMILESCCOC(=O)C(C=O)/N=C(\C)OCC
InChIInChI=1S/C9H15NO4/c1-4-13-7(3)10-8(6-11)9(12)14-5-2/h6,8H,4-5H2,1-3H3/b10-7+
InChIKeyFFLPJSICIQWNKD-JXMROGBWSA-N
XLogP0.57
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-Ethoxycarbonyl-2-methyl-2-oxazoline
CID 538229
Methyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 10844497
Diethyl 2-isocyanatopropanedioate
CID 101900714
methyl (4S)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 29928452
(2S)-Ethyl-4-methyl-3,5-oxazolinecarboxylate
CID 10953777
Diethyl 2-(1-ethoxyethylideneamino)propanedioate
CID 11481965
methyl (4R)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 29928454
Diethyl 2-(methoxymethylideneamino)propanedioate
CID 44248749
Diethyl 2-(ethylideneamino)propanedioate
CID 57073353
CID 58544114
CID 58544114
Diethyl 2-(2-isocyanoethylideneamino)propanedioate
CID 91257182
Ethyl 2-isocyanato-3-oxopropanoate
CID 91578789

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-ethoxyethylideneamino)-3-oxopropanoate?
The IUPAC name of ethyl 2-(1-ethoxyethylideneamino)-3-oxopropanoate (CID 90897758) is ethyl 2-(1-ethoxyethylideneamino)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-(1-ethoxyethylideneamino)-3-oxopropanoate?
The canonical SMILES for ethyl 2-(1-ethoxyethylideneamino)-3-oxopropanoate is CCOC(=O)C(C=O)/N=C(\C)OCC.
What is the InChIKey of ethyl 2-(1-ethoxyethylideneamino)-3-oxopropanoate?
The InChIKey is FFLPJSICIQWNKD-JXMROGBWSA-N. The full InChI is InChI=1S/C9H15NO4/c1-4-13-7(3)10-8(6-11)9(12)14-5-2/h6,8H,4-5H2,1-3H3/b10-7+.
What are the key properties of ethyl 2-(1-ethoxyethylideneamino)-3-oxopropanoate?
ethyl 2-(1-ethoxyethylideneamino)-3-oxopropanoate has a molecular weight of 201.22 g/mol, XLogP of 0.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-ethoxyethylideneamino)-3-oxopropanoate is sourced from PubChem (CID 90897758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).