diethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate

C18H29NO9 — CID 158311966

IUPACdiethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate
SMILESCCOC(=O)C(=CN)C(=O)OCC.CCOC=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C10H16O5.C8H13NO4/c1-4-13-7-8(9(11)14-5-2)10(12)15-6-3;1-3-12-7(10)6(5-9)8(11)13-4-2/h7H,4-6H2,1-3H3;5H,3-4,9H2,1-2H3
InChIKeyGNUBQQRIFVFDMN-UHFFFAOYSA-N
MW403.43 g/mol
LogP0.99
Rot. Bonds10

About diethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate

diethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate (PubChem CID 158311966) has the molecular formula C18H29NO9 and a molecular weight of 403.43 g/mol. Its IUPAC name is diethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate.

Molecular Properties

Compound Namediethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate
PubChem CID158311966
Molecular FormulaC18H29NO9
Molecular Weight403.43 g/mol
Exact Mass403.18
IUPAC Namediethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate
SMILESCCOC(=O)C(=CN)C(=O)OCC.CCOC=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C10H16O5.C8H13NO4/c1-4-13-7-8(9(11)14-5-2)10(12)15-6-3;1-3-12-7(10)6(5-9)8(11)13-4-2/h7H,4-6H2,1-3H3;5H,3-4,9H2,1-2H3
InChIKeyGNUBQQRIFVFDMN-UHFFFAOYSA-N
XLogP0.99
TPSA140.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate
CID 10774397
ethyl 2-(ethoxymethylidene)-3-methylbut-3-enoate
CID 165050811
triethyl 4-ethoxybuta-1,3-diene-1,2,3-tricarboxylate
CID 71332704
dibutyl 2-(ethoxymethylidene)propanedioate
CID 13422486
diethyl 2-(methoxymethylidene)propanedioate
CID 3016162
ethyl 4-bromo-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate
CID 154747063
ethyl 3-ethoxy-2-(propanoylcarbamoyl)prop-2-enoate
CID 3399368
dibenzyl 2-(ethoxymethylidene)propanedioate
CID 70388369
ethyl (2E)-2-(ethoxymethylidene)butanoate
CID 88955284
ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate
CID 3034576
ethyl 2-(ethoxymethylidene)-4-oxobutanoate
CID 174567833
ethyl (E)-2-(aminomethyl)-3-ethoxyprop-2-enoate
CID 142510711

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate?
The IUPAC name of diethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate (CID 158311966) is diethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate.
What is the SMILES notation for diethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate?
The canonical SMILES for diethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate is CCOC(=O)C(=CN)C(=O)OCC.CCOC=C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate?
The InChIKey is GNUBQQRIFVFDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5.C8H13NO4/c1-4-13-7-8(9(11)14-5-2)10(12)15-6-3;1-3-12-7(10)6(5-9)8(11)13-4-2/h7H,4-6H2,1-3H3;5H,3-4,9H2,1-2H3.
What are the key properties of diethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate?
diethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate has a molecular weight of 403.43 g/mol, XLogP of 0.99, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate is sourced from PubChem (CID 158311966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).