dimethyl 2-(1-ethoxyethylideneamino)propanedioate

C9H15NO5 — CID 11106808

IUPACdimethyl 2-(1-ethoxyethylideneamino)propanedioate
SMILESCCO/C(C)=N/C(C(=O)OC)C(=O)OC
InChIInChI=1S/C9H15NO5/c1-5-15-6(2)10-7(8(11)13-3)9(12)14-4/h7H,5H2,1-4H3/b10-6+
InChIKeyKARRJAIMPXPGOZ-UXBLZVDNSA-N
MW217.22 g/mol
LogP0.16
Rot. Bonds4

About dimethyl 2-(1-ethoxyethylideneamino)propanedioate

dimethyl 2-(1-ethoxyethylideneamino)propanedioate (PubChem CID 11106808) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is dimethyl 2-(1-ethoxyethylideneamino)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(1-ethoxyethylideneamino)propanedioate
PubChem CID11106808
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Namedimethyl 2-(1-ethoxyethylideneamino)propanedioate
SMILESCCO/C(C)=N/C(C(=O)OC)C(=O)OC
InChIInChI=1S/C9H15NO5/c1-5-15-6(2)10-7(8(11)13-3)9(12)14-4/h7H,5H2,1-4H3/b10-6+
InChIKeyKARRJAIMPXPGOZ-UXBLZVDNSA-N
XLogP0.16
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.16
H-Bond Donors ≤ 50
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'}

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Related Compounds

Methyl (S)-(+)-2-Isocyanato-3-tert-butoxypropionate
CID 7019166
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
Methyl 2-(fluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 129175199
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
Ethyl 2,5-dimethyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 44720605
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

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1-ethoxyethylideneamino)propanedioate?
The IUPAC name of dimethyl 2-(1-ethoxyethylideneamino)propanedioate (CID 11106808) is dimethyl 2-(1-ethoxyethylideneamino)propanedioate.
What is the SMILES notation for dimethyl 2-(1-ethoxyethylideneamino)propanedioate?
The canonical SMILES for dimethyl 2-(1-ethoxyethylideneamino)propanedioate is CCO/C(C)=N/C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(1-ethoxyethylideneamino)propanedioate?
The InChIKey is KARRJAIMPXPGOZ-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H15NO5/c1-5-15-6(2)10-7(8(11)13-3)9(12)14-4/h7H,5H2,1-4H3/b10-6+.
What are the key properties of dimethyl 2-(1-ethoxyethylideneamino)propanedioate?
dimethyl 2-(1-ethoxyethylideneamino)propanedioate has a molecular weight of 217.22 g/mol, XLogP of 0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1-ethoxyethylideneamino)propanedioate is sourced from PubChem (CID 11106808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).