triethyl 1-(dimethylamino)ethane-1,1,2-tricarboxylate

C13H23NO6 — CID 134926486

IUPACtriethyl 1-(dimethylamino)ethane-1,1,2-tricarboxylate
SMILESCCOC(=O)CC(C(=O)OCC)(C(=O)OCC)N(C)C
InChIInChI=1S/C13H23NO6/c1-6-18-10(15)9-13(14(4)5,11(16)19-7-2)12(17)20-8-3/h6-9H2,1-5H3
InChIKeyPBJJLFIJKGPWKZ-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.37
Rot. Bonds8

About triethyl 1-(dimethylamino)ethane-1,1,2-tricarboxylate

triethyl 1-(dimethylamino)ethane-1,1,2-tricarboxylate (PubChem CID 134926486) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is triethyl 1-(dimethylamino)ethane-1,1,2-tricarboxylate.

Molecular Properties

Compound Nametriethyl 1-(dimethylamino)ethane-1,1,2-tricarboxylate
PubChem CID134926486
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Nametriethyl 1-(dimethylamino)ethane-1,1,2-tricarboxylate
SMILESCCOC(=O)CC(C(=O)OCC)(C(=O)OCC)N(C)C
InChIInChI=1S/C13H23NO6/c1-6-18-10(15)9-13(14(4)5,11(16)19-7-2)12(17)20-8-3/h6-9H2,1-5H3
InChIKeyPBJJLFIJKGPWKZ-UHFFFAOYSA-N
XLogP0.37
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.37
H-Bond Donors ≤ 50
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-(dimethylamino)ethane-1,1,2-tricarboxylate?
The IUPAC name of triethyl 1-(dimethylamino)ethane-1,1,2-tricarboxylate (CID 134926486) is triethyl 1-(dimethylamino)ethane-1,1,2-tricarboxylate.
What is the SMILES notation for triethyl 1-(dimethylamino)ethane-1,1,2-tricarboxylate?
The canonical SMILES for triethyl 1-(dimethylamino)ethane-1,1,2-tricarboxylate is CCOC(=O)CC(C(=O)OCC)(C(=O)OCC)N(C)C.
What is the InChIKey of triethyl 1-(dimethylamino)ethane-1,1,2-tricarboxylate?
The InChIKey is PBJJLFIJKGPWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO6/c1-6-18-10(15)9-13(14(4)5,11(16)19-7-2)12(17)20-8-3/h6-9H2,1-5H3.
What are the key properties of triethyl 1-(dimethylamino)ethane-1,1,2-tricarboxylate?
triethyl 1-(dimethylamino)ethane-1,1,2-tricarboxylate has a molecular weight of 289.33 g/mol, XLogP of 0.37, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 1-(dimethylamino)ethane-1,1,2-tricarboxylate is sourced from PubChem (CID 134926486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).