11-(2-ethoxy-2-oxoethylidene)-3-azaspiro[5.5]undec-7-ene-3-carboxylic acid

C15H21NO4 — CID 57013821

IUPAC11-(2-ethoxy-2-oxoethylidene)-3-azaspiro[5.5]undec-7-ene-3-carboxylic acid
SMILESCCOC(=O)C=C1CCC=CC12CCN(C(=O)O)CC2
InChIInChI=1S/C15H21NO4/c1-2-20-13(17)11-12-5-3-4-6-15(12)7-9-16(10-8-15)14(18)19/h4,6,11H,2-3,5,7-10H2,1H3,(H,18,19)
InChIKeyULTHCZIIYDNGQU-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.59
Rot. Bonds2

About 11-(2-ethoxy-2-oxoethylidene)-3-azaspiro[5.5]undec-7-ene-3-carboxylic acid

11-(2-ethoxy-2-oxoethylidene)-3-azaspiro[5.5]undec-7-ene-3-carboxylic acid (PubChem CID 57013821) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 11-(2-ethoxy-2-oxoethylidene)-3-azaspiro[5.5]undec-7-ene-3-carboxylic acid.

Molecular Properties

Compound Name11-(2-ethoxy-2-oxoethylidene)-3-azaspiro[5.5]undec-7-ene-3-carboxylic acid
PubChem CID57013821
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name11-(2-ethoxy-2-oxoethylidene)-3-azaspiro[5.5]undec-7-ene-3-carboxylic acid
SMILESCCOC(=O)C=C1CCC=CC12CCN(C(=O)O)CC2
InChIInChI=1S/C15H21NO4/c1-2-20-13(17)11-12-5-3-4-6-15(12)7-9-16(10-8-15)14(18)19/h4,6,11H,2-3,5,7-10H2,1H3,(H,18,19)
InChIKeyULTHCZIIYDNGQU-UHFFFAOYSA-N
XLogP2.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-(2-ethoxy-2-oxoethylidene)-3-azaspiro[5.5]undec-7-ene-3-carboxylic acid?
The IUPAC name of 11-(2-ethoxy-2-oxoethylidene)-3-azaspiro[5.5]undec-7-ene-3-carboxylic acid (CID 57013821) is 11-(2-ethoxy-2-oxoethylidene)-3-azaspiro[5.5]undec-7-ene-3-carboxylic acid.
What is the SMILES notation for 11-(2-ethoxy-2-oxoethylidene)-3-azaspiro[5.5]undec-7-ene-3-carboxylic acid?
The canonical SMILES for 11-(2-ethoxy-2-oxoethylidene)-3-azaspiro[5.5]undec-7-ene-3-carboxylic acid is CCOC(=O)C=C1CCC=CC12CCN(C(=O)O)CC2.
What is the InChIKey of 11-(2-ethoxy-2-oxoethylidene)-3-azaspiro[5.5]undec-7-ene-3-carboxylic acid?
The InChIKey is ULTHCZIIYDNGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-2-20-13(17)11-12-5-3-4-6-15(12)7-9-16(10-8-15)14(18)19/h4,6,11H,2-3,5,7-10H2,1H3,(H,18,19).
What are the key properties of 11-(2-ethoxy-2-oxoethylidene)-3-azaspiro[5.5]undec-7-ene-3-carboxylic acid?
11-(2-ethoxy-2-oxoethylidene)-3-azaspiro[5.5]undec-7-ene-3-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-ethoxy-2-oxoethylidene)-3-azaspiro[5.5]undec-7-ene-3-carboxylic acid is sourced from PubChem (CID 57013821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).