(1S,4R)-2-ethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid

C10H15NO2 — CID 67561697

IUPAC(1S,4R)-2-ethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid
SMILESCCN1C(C(=O)O)[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C10H15NO2/c1-2-11-8-5-3-7(4-6-8)9(11)10(12)13/h3,5,7-9H,2,4,6H2,1H3,(H,12,13)/t7-,8+,9?/m0/s1
InChIKeyCICRXEPBYSMZTQ-ZQTLJVIJSA-N
MW181.23 g/mol
LogP1.11
Rot. Bonds2

About (1S,4R)-2-ethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid

(1S,4R)-2-ethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid (PubChem CID 67561697) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is (1S,4R)-2-ethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-2-ethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid
PubChem CID67561697
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name(1S,4R)-2-ethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid
SMILESCCN1C(C(=O)O)[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C10H15NO2/c1-2-11-8-5-3-7(4-6-8)9(11)10(12)13/h3,5,7-9H,2,4,6H2,1H3,(H,12,13)/t7-,8+,9?/m0/s1
InChIKeyCICRXEPBYSMZTQ-ZQTLJVIJSA-N
XLogP1.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-ethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid?
The IUPAC name of (1S,4R)-2-ethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid (CID 67561697) is (1S,4R)-2-ethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid.
What is the SMILES notation for (1S,4R)-2-ethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid?
The canonical SMILES for (1S,4R)-2-ethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid is CCN1C(C(=O)O)[C@H]2C=C[C@@H]1CC2.
What is the InChIKey of (1S,4R)-2-ethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid?
The InChIKey is CICRXEPBYSMZTQ-ZQTLJVIJSA-N. The full InChI is InChI=1S/C10H15NO2/c1-2-11-8-5-3-7(4-6-8)9(11)10(12)13/h3,5,7-9H,2,4,6H2,1H3,(H,12,13)/t7-,8+,9?/m0/s1.
What are the key properties of (1S,4R)-2-ethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid?
(1S,4R)-2-ethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid has a molecular weight of 181.23 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-ethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid is sourced from PubChem (CID 67561697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).