diethyl 2-(propan-2-ylideneamino)propanedioate

C10H17NO4 — CID 177478434

IUPACdiethyl 2-(propan-2-ylideneamino)propanedioate
SMILESCCOC(=O)C(N=C(C)C)C(=O)OCC
InChIInChI=1S/C10H17NO4/c1-5-14-9(12)8(11-7(3)4)10(13)15-6-2/h8H,5-6H2,1-4H3
InChIKeyQTINCBLSHPKILT-UHFFFAOYSA-N
MW215.25 g/mol
LogP0.96
Rot. Bonds5

About diethyl 2-(propan-2-ylideneamino)propanedioate

diethyl 2-(propan-2-ylideneamino)propanedioate (PubChem CID 177478434) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is diethyl 2-(propan-2-ylideneamino)propanedioate.

Molecular Properties

Compound Namediethyl 2-(propan-2-ylideneamino)propanedioate
PubChem CID177478434
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Namediethyl 2-(propan-2-ylideneamino)propanedioate
SMILESCCOC(=O)C(N=C(C)C)C(=O)OCC
InChIInChI=1S/C10H17NO4/c1-5-14-9(12)8(11-7(3)4)10(13)15-6-2/h8H,5-6H2,1-4H3
InChIKeyQTINCBLSHPKILT-UHFFFAOYSA-N
XLogP0.96
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.96
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

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
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
3-Methyl-3-(N-2-methoxycarbonylmethylencarboxy)ethyliminobutanoate
CID 581563
Malonic acid, 2-[1-(carbethoxymethylimino)ethyl]-, diethyl ester
CID 597690
Diethyl 2-(1-ethoxyethylideneamino)propanedioate
CID 11481965
Methyl 2-ethyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 12296658
methyl (4R)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 29928454

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(propan-2-ylideneamino)propanedioate?
The IUPAC name of diethyl 2-(propan-2-ylideneamino)propanedioate (CID 177478434) is diethyl 2-(propan-2-ylideneamino)propanedioate.
What is the SMILES notation for diethyl 2-(propan-2-ylideneamino)propanedioate?
The canonical SMILES for diethyl 2-(propan-2-ylideneamino)propanedioate is CCOC(=O)C(N=C(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-(propan-2-ylideneamino)propanedioate?
The InChIKey is QTINCBLSHPKILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-5-14-9(12)8(11-7(3)4)10(13)15-6-2/h8H,5-6H2,1-4H3.
What are the key properties of diethyl 2-(propan-2-ylideneamino)propanedioate?
diethyl 2-(propan-2-ylideneamino)propanedioate has a molecular weight of 215.25 g/mol, XLogP of 0.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(propan-2-ylideneamino)propanedioate is sourced from PubChem (CID 177478434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).