triethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate

C14H23NO7 — CID 135000648

IUPACtriethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(NC(C)=O)C(C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H23NO7/c1-6-20-11(17)10(15-9(4)16)14(5,12(18)21-7-2)13(19)22-8-3/h10H,6-8H2,1-5H3,(H,15,16)
InChIKeyZPDHOLKWMIIEJT-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.19
Rot. Bonds8

About triethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate

triethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate (PubChem CID 135000648) has the molecular formula C14H23NO7 and a molecular weight of 317.34 g/mol. Its IUPAC name is triethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate.

Molecular Properties

Compound Nametriethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate
PubChem CID135000648
Molecular FormulaC14H23NO7
Molecular Weight317.34 g/mol
Exact Mass317.15
IUPAC Nametriethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(NC(C)=O)C(C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H23NO7/c1-6-20-11(17)10(15-9(4)16)14(5,12(18)21-7-2)13(19)22-8-3/h10H,6-8H2,1-5H3,(H,15,16)
InChIKeyZPDHOLKWMIIEJT-UHFFFAOYSA-N
XLogP0.19
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.19
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-acetamido-1-methylethane-1,1,2-tricarboxylate?
The IUPAC name of triethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate (CID 135000648) is triethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate.
What is the SMILES notation for triethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate?
The canonical SMILES for triethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate is CCOC(=O)C(NC(C)=O)C(C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate?
The InChIKey is ZPDHOLKWMIIEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO7/c1-6-20-11(17)10(15-9(4)16)14(5,12(18)21-7-2)13(19)22-8-3/h10H,6-8H2,1-5H3,(H,15,16).
What are the key properties of triethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate?
triethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate has a molecular weight of 317.34 g/mol, XLogP of 0.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate is sourced from PubChem (CID 135000648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).