4-O-ethyl 1-O-methyl 5-oxoazepane-1,4-dicarboxylate

C11H17NO5 — CID 14515716

IUPAC4-O-ethyl 1-O-methyl 5-oxoazepane-1,4-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)OC)CCC1=O
InChIInChI=1S/C11H17NO5/c1-3-17-10(14)8-4-6-12(11(15)16-2)7-5-9(8)13/h8H,3-7H2,1-2H3
InChIKeyAYDBSJDUFLJBJF-UHFFFAOYSA-N
MW243.26 g/mol
LogP0.60
Rot. Bonds2

About 4-O-ethyl 1-O-methyl 5-oxoazepane-1,4-dicarboxylate

4-O-ethyl 1-O-methyl 5-oxoazepane-1,4-dicarboxylate (PubChem CID 14515716) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is 4-O-ethyl 1-O-methyl 5-oxoazepane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 1-O-methyl 5-oxoazepane-1,4-dicarboxylate
PubChem CID14515716
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name4-O-ethyl 1-O-methyl 5-oxoazepane-1,4-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)OC)CCC1=O
InChIInChI=1S/C11H17NO5/c1-3-17-10(14)8-4-6-12(11(15)16-2)7-5-9(8)13/h8H,3-7H2,1-2H3
InChIKeyAYDBSJDUFLJBJF-UHFFFAOYSA-N
XLogP0.60
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-methyl 5-oxoazepane-1,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 1-O-methyl 5-oxoazepane-1,4-dicarboxylate (CID 14515716) is 4-O-ethyl 1-O-methyl 5-oxoazepane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 1-O-methyl 5-oxoazepane-1,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 1-O-methyl 5-oxoazepane-1,4-dicarboxylate is CCOC(=O)C1CCN(C(=O)OC)CCC1=O.
What is the InChIKey of 4-O-ethyl 1-O-methyl 5-oxoazepane-1,4-dicarboxylate?
The InChIKey is AYDBSJDUFLJBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-3-17-10(14)8-4-6-12(11(15)16-2)7-5-9(8)13/h8H,3-7H2,1-2H3.
What are the key properties of 4-O-ethyl 1-O-methyl 5-oxoazepane-1,4-dicarboxylate?
4-O-ethyl 1-O-methyl 5-oxoazepane-1,4-dicarboxylate has a molecular weight of 243.26 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-methyl 5-oxoazepane-1,4-dicarboxylate is sourced from PubChem (CID 14515716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).