2-O-ethyl 1-O,1-O-dimethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate

C12H19NO7 — CID 134999941

IUPAC2-O-ethyl 1-O,1-O-dimethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(NC(C)=O)C(C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H19NO7/c1-6-20-9(15)8(13-7(2)14)12(3,10(16)18-4)11(17)19-5/h8H,6H2,1-5H3,(H,13,14)
InChIKeyFQDHWJZJSBTQPE-UHFFFAOYSA-N
MW289.28 g/mol
LogP-0.59
Rot. Bonds6

About 2-O-ethyl 1-O,1-O-dimethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate

2-O-ethyl 1-O,1-O-dimethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate (PubChem CID 134999941) has the molecular formula C12H19NO7 and a molecular weight of 289.28 g/mol. Its IUPAC name is 2-O-ethyl 1-O,1-O-dimethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O,1-O-dimethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate
PubChem CID134999941
Molecular FormulaC12H19NO7
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Name2-O-ethyl 1-O,1-O-dimethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(NC(C)=O)C(C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H19NO7/c1-6-20-9(15)8(13-7(2)14)12(3,10(16)18-4)11(17)19-5/h8H,6H2,1-5H3,(H,13,14)
InChIKeyFQDHWJZJSBTQPE-UHFFFAOYSA-N
XLogP-0.59
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 5-0.59
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 2-O-ethyl 1-O,1-O-dimethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate?
The IUPAC name of 2-O-ethyl 1-O,1-O-dimethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate (CID 134999941) is 2-O-ethyl 1-O,1-O-dimethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O,1-O-dimethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate?
The canonical SMILES for 2-O-ethyl 1-O,1-O-dimethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate is CCOC(=O)C(NC(C)=O)C(C)(C(=O)OC)C(=O)OC.
What is the InChIKey of 2-O-ethyl 1-O,1-O-dimethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate?
The InChIKey is FQDHWJZJSBTQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO7/c1-6-20-9(15)8(13-7(2)14)12(3,10(16)18-4)11(17)19-5/h8H,6H2,1-5H3,(H,13,14).
What are the key properties of 2-O-ethyl 1-O,1-O-dimethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate?
2-O-ethyl 1-O,1-O-dimethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate has a molecular weight of 289.28 g/mol, XLogP of -0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 1-O,1-O-dimethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate is sourced from PubChem (CID 134999941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).