triethyl 1-methyl-2-(propanoylamino)ethane-1,1,2-tricarboxylate

C15H25NO7 — CID 135001154

IUPACtriethyl 1-methyl-2-(propanoylamino)ethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(NC(=O)CC)C(C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H25NO7/c1-6-10(17)16-11(12(18)21-7-2)15(5,13(19)22-8-3)14(20)23-9-4/h11H,6-9H2,1-5H3,(H,16,17)
InChIKeyGXHZWUXYKZRTIA-UHFFFAOYSA-N
MW331.37 g/mol
LogP0.58
Rot. Bonds9

About triethyl 1-methyl-2-(propanoylamino)ethane-1,1,2-tricarboxylate

triethyl 1-methyl-2-(propanoylamino)ethane-1,1,2-tricarboxylate (PubChem CID 135001154) has the molecular formula C15H25NO7 and a molecular weight of 331.37 g/mol. Its IUPAC name is triethyl 1-methyl-2-(propanoylamino)ethane-1,1,2-tricarboxylate.

Molecular Properties

Compound Nametriethyl 1-methyl-2-(propanoylamino)ethane-1,1,2-tricarboxylate
PubChem CID135001154
Molecular FormulaC15H25NO7
Molecular Weight331.37 g/mol
Exact Mass331.16
IUPAC Nametriethyl 1-methyl-2-(propanoylamino)ethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(NC(=O)CC)C(C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H25NO7/c1-6-10(17)16-11(12(18)21-7-2)15(5,13(19)22-8-3)14(20)23-9-4/h11H,6-9H2,1-5H3,(H,16,17)
InChIKeyGXHZWUXYKZRTIA-UHFFFAOYSA-N
XLogP0.58
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of triethyl 1-methyl-2-(propanoylamino)ethane-1,1,2-tricarboxylate?
The IUPAC name of triethyl 1-methyl-2-(propanoylamino)ethane-1,1,2-tricarboxylate (CID 135001154) is triethyl 1-methyl-2-(propanoylamino)ethane-1,1,2-tricarboxylate.
What is the SMILES notation for triethyl 1-methyl-2-(propanoylamino)ethane-1,1,2-tricarboxylate?
The canonical SMILES for triethyl 1-methyl-2-(propanoylamino)ethane-1,1,2-tricarboxylate is CCOC(=O)C(NC(=O)CC)C(C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl 1-methyl-2-(propanoylamino)ethane-1,1,2-tricarboxylate?
The InChIKey is GXHZWUXYKZRTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO7/c1-6-10(17)16-11(12(18)21-7-2)15(5,13(19)22-8-3)14(20)23-9-4/h11H,6-9H2,1-5H3,(H,16,17).
What are the key properties of triethyl 1-methyl-2-(propanoylamino)ethane-1,1,2-tricarboxylate?
triethyl 1-methyl-2-(propanoylamino)ethane-1,1,2-tricarboxylate has a molecular weight of 331.37 g/mol, XLogP of 0.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 1-methyl-2-(propanoylamino)ethane-1,1,2-tricarboxylate is sourced from PubChem (CID 135001154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).