triethyl 2-acetamidoethane-1,1,2-tricarboxylate

C13H21NO7 — CID 25068288

IUPACtriethyl 2-acetamidoethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(NC(C)=O)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H21NO7/c1-5-19-11(16)9(12(17)20-6-2)10(14-8(4)15)13(18)21-7-3/h9-10H,5-7H2,1-4H3,(H,14,15)
InChIKeyGJJLFSHLTPDPMC-UHFFFAOYSA-N
MW303.31 g/mol
LogP-0.20
Rot. Bonds8

About triethyl 2-acetamidoethane-1,1,2-tricarboxylate

triethyl 2-acetamidoethane-1,1,2-tricarboxylate (PubChem CID 25068288) has the molecular formula C13H21NO7 and a molecular weight of 303.31 g/mol. Its IUPAC name is triethyl 2-acetamidoethane-1,1,2-tricarboxylate.

Molecular Properties

Compound Nametriethyl 2-acetamidoethane-1,1,2-tricarboxylate
PubChem CID25068288
Molecular FormulaC13H21NO7
Molecular Weight303.31 g/mol
Exact Mass303.13
IUPAC Nametriethyl 2-acetamidoethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(NC(C)=O)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H21NO7/c1-5-19-11(16)9(12(17)20-6-2)10(14-8(4)15)13(18)21-7-3/h9-10H,5-7H2,1-4H3,(H,14,15)
InChIKeyGJJLFSHLTPDPMC-UHFFFAOYSA-N
XLogP-0.20
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 5-0.20
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 2-acetamidoethane-1,1,2-tricarboxylate?
The IUPAC name of triethyl 2-acetamidoethane-1,1,2-tricarboxylate (CID 25068288) is triethyl 2-acetamidoethane-1,1,2-tricarboxylate.
What is the SMILES notation for triethyl 2-acetamidoethane-1,1,2-tricarboxylate?
The canonical SMILES for triethyl 2-acetamidoethane-1,1,2-tricarboxylate is CCOC(=O)C(NC(C)=O)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl 2-acetamidoethane-1,1,2-tricarboxylate?
The InChIKey is GJJLFSHLTPDPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO7/c1-5-19-11(16)9(12(17)20-6-2)10(14-8(4)15)13(18)21-7-3/h9-10H,5-7H2,1-4H3,(H,14,15).
What are the key properties of triethyl 2-acetamidoethane-1,1,2-tricarboxylate?
triethyl 2-acetamidoethane-1,1,2-tricarboxylate has a molecular weight of 303.31 g/mol, XLogP of -0.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 2-acetamidoethane-1,1,2-tricarboxylate is sourced from PubChem (CID 25068288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).