triethyl (E)-5-amino-1-formamidopent-2-ene-1,1,5-tricarboxylate

C15H24N2O7 — CID 19909478

IUPACtriethyl (E)-5-amino-1-formamidopent-2-ene-1,1,5-tricarboxylate
SMILESCCOC(=O)C(N)C/C=C/C(NC=O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H24N2O7/c1-4-22-12(19)11(16)8-7-9-15(17-10-18,13(20)23-5-2)14(21)24-6-3/h7,9-11H,4-6,8,16H2,1-3H3,(H,17,18)/b9-7+
InChIKeyCLRQBBRGUZPLNE-VQHVLOKHSA-N
MW344.36 g/mol
LogP-0.57
Rot. Bonds11

About triethyl (E)-5-amino-1-formamidopent-2-ene-1,1,5-tricarboxylate

triethyl (E)-5-amino-1-formamidopent-2-ene-1,1,5-tricarboxylate (PubChem CID 19909478) has the molecular formula C15H24N2O7 and a molecular weight of 344.36 g/mol. Its IUPAC name is triethyl (E)-5-amino-1-formamidopent-2-ene-1,1,5-tricarboxylate.

Molecular Properties

Compound Nametriethyl (E)-5-amino-1-formamidopent-2-ene-1,1,5-tricarboxylate
PubChem CID19909478
Molecular FormulaC15H24N2O7
Molecular Weight344.36 g/mol
Exact Mass344.16
IUPAC Nametriethyl (E)-5-amino-1-formamidopent-2-ene-1,1,5-tricarboxylate
SMILESCCOC(=O)C(N)C/C=C/C(NC=O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H24N2O7/c1-4-22-12(19)11(16)8-7-9-15(17-10-18,13(20)23-5-2)14(21)24-6-3/h7,9-11H,4-6,8,16H2,1-3H3,(H,17,18)/b9-7+
InChIKeyCLRQBBRGUZPLNE-VQHVLOKHSA-N
XLogP-0.57
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethyl (E)-5-amino-1-formamidopent-2-ene-1,1,5-tricarboxylate?
The IUPAC name of triethyl (E)-5-amino-1-formamidopent-2-ene-1,1,5-tricarboxylate (CID 19909478) is triethyl (E)-5-amino-1-formamidopent-2-ene-1,1,5-tricarboxylate.
What is the SMILES notation for triethyl (E)-5-amino-1-formamidopent-2-ene-1,1,5-tricarboxylate?
The canonical SMILES for triethyl (E)-5-amino-1-formamidopent-2-ene-1,1,5-tricarboxylate is CCOC(=O)C(N)C/C=C/C(NC=O)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl (E)-5-amino-1-formamidopent-2-ene-1,1,5-tricarboxylate?
The InChIKey is CLRQBBRGUZPLNE-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H24N2O7/c1-4-22-12(19)11(16)8-7-9-15(17-10-18,13(20)23-5-2)14(21)24-6-3/h7,9-11H,4-6,8,16H2,1-3H3,(H,17,18)/b9-7+.
What are the key properties of triethyl (E)-5-amino-1-formamidopent-2-ene-1,1,5-tricarboxylate?
triethyl (E)-5-amino-1-formamidopent-2-ene-1,1,5-tricarboxylate has a molecular weight of 344.36 g/mol, XLogP of -0.57, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl (E)-5-amino-1-formamidopent-2-ene-1,1,5-tricarboxylate is sourced from PubChem (CID 19909478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).