diethyl 2-(ethylideneamino)propanedioate

C9H15NO4 — CID 57073353

IUPACdiethyl 2-(ethylideneamino)propanedioate
SMILESC/C=N/C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C9H15NO4/c1-4-10-7(8(11)13-5-2)9(12)14-6-3/h4,7H,5-6H2,1-3H3/b10-4+
InChIKeyNNNKKZLNQNYBND-ONNFQVAWSA-N
MW201.22 g/mol
LogP0.57
Rot. Bonds5

About diethyl 2-(ethylideneamino)propanedioate

diethyl 2-(ethylideneamino)propanedioate (PubChem CID 57073353) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is diethyl 2-(ethylideneamino)propanedioate.

Molecular Properties

Compound Namediethyl 2-(ethylideneamino)propanedioate
PubChem CID57073353
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Namediethyl 2-(ethylideneamino)propanedioate
SMILESC/C=N/C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C9H15NO4/c1-4-10-7(8(11)13-5-2)9(12)14-6-3/h4,7H,5-6H2,1-3H3/b10-4+
InChIKeyNNNKKZLNQNYBND-ONNFQVAWSA-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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4,5-dihydro-1,3-oxazole-4-carboxylate
CID 54327806
4-Ethoxycarbonyl-2-methyl-2-oxazoline
CID 538229
Methyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 10844497
Dimethyl 2-(methoxymethylideneamino)propanedioate
CID 13442516
Diethyl 2-isocyanatopropanedioate
CID 101900714
Diethyl 2-(2,2,2-trifluoroethylideneamino)propanedioate
CID 174945180
methyl (4S)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 29928452
(2S)-Ethyl-4-methyl-3,5-oxazolinecarboxylate
CID 10953777
Methyl 2-propyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 75480505
Ethyl 3,6-diethoxy-5-methyl-2,5-dihydropyrazine-2-carboxylate
CID 342004
N-Carbethoxymethylimine, formylmalonic acid diethyl ester
CID 533704
N-Carbethoxymethyliminomethylmalonic acid methyl, ethyl ester
CID 574732

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(ethylideneamino)propanedioate?
The IUPAC name of diethyl 2-(ethylideneamino)propanedioate (CID 57073353) is diethyl 2-(ethylideneamino)propanedioate.
What is the SMILES notation for diethyl 2-(ethylideneamino)propanedioate?
The canonical SMILES for diethyl 2-(ethylideneamino)propanedioate is C/C=N/C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(ethylideneamino)propanedioate?
The InChIKey is NNNKKZLNQNYBND-ONNFQVAWSA-N. The full InChI is InChI=1S/C9H15NO4/c1-4-10-7(8(11)13-5-2)9(12)14-6-3/h4,7H,5-6H2,1-3H3/b10-4+.
What are the key properties of diethyl 2-(ethylideneamino)propanedioate?
diethyl 2-(ethylideneamino)propanedioate 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 diethyl 2-(ethylideneamino)propanedioate is sourced from PubChem (CID 57073353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).