7-ethoxycarbonyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C11H15NO4 — CID 71278301

IUPAC7-ethoxycarbonyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCCOC(=O)C1CC2C=CC1N(C(=O)O)C2
InChIInChI=1S/C11H15NO4/c1-2-16-10(13)8-5-7-3-4-9(8)12(6-7)11(14)15/h3-4,7-9H,2,5-6H2,1H3,(H,14,15)
InChIKeyIDJXVZONFMYGDK-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.10
Rot. Bonds2

About 7-ethoxycarbonyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid

7-ethoxycarbonyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 71278301) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 7-ethoxycarbonyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name7-ethoxycarbonyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID71278301
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name7-ethoxycarbonyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCCOC(=O)C1CC2C=CC1N(C(=O)O)C2
InChIInChI=1S/C11H15NO4/c1-2-16-10(13)8-5-7-3-4-9(8)12(6-7)11(14)15/h3-4,7-9H,2,5-6H2,1H3,(H,14,15)
InChIKeyIDJXVZONFMYGDK-UHFFFAOYSA-N
XLogP1.10
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-Ethyl 6-methyl 4-methyl-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
CID 393311
2-(2,2,2-Trifluoroacetyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid
CID 165907915
Ethyl 1-(cyclohex-3-en-1-ylmethyl)piperidine-3-carboxylate
CID 6456283
2-O-tert-butyl 6-O-methyl (1S,4R,6S)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
CID 12110922
2,6-Dimethyl 2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
CID 14110890
2-O-tert-butyl 6-O-methyl 2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
CID 15730583
Tert-butyl-(6-methoxycarbonyl-4-methylcyclohex-2-en-1-yl)carbamic acid
CID 21653794
2-O-tert-butyl 6-O-methyl (1S,4S,6S)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
CID 23252928
tert-butyl-[(1S,4S)-6-methoxycarbonyl-4-methylcyclohex-2-en-1-yl]carbamic acid
CID 57309621
Ethyl-(6-methoxycarbonylcyclohex-2-en-1-yl)carbamic acid
CID 67826156
Methyl 2-acetyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
CID 89842651
2-O-tert-butyl 6-O-methyl (1R,4S,6S)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
CID 91466706

Frequently Asked Questions

What is the IUPAC name of 7-ethoxycarbonyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of 7-ethoxycarbonyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 71278301) is 7-ethoxycarbonyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for 7-ethoxycarbonyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for 7-ethoxycarbonyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid is CCOC(=O)C1CC2C=CC1N(C(=O)O)C2.
What is the InChIKey of 7-ethoxycarbonyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is IDJXVZONFMYGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-2-16-10(13)8-5-7-3-4-9(8)12(6-7)11(14)15/h3-4,7-9H,2,5-6H2,1H3,(H,14,15).
What are the key properties of 7-ethoxycarbonyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
7-ethoxycarbonyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 225.24 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxycarbonyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 71278301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).