3-(pyrrolidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C14H19NO3 — CID 82036794

IUPAC3-(pyrrolidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(CC2)C1C(=O)N1CCCC1
InChIInChI=1S/C14H19NO3/c16-13(15-7-1-2-8-15)11-9-3-5-10(6-4-9)12(11)14(17)18/h3,5,9-12H,1-2,4,6-8H2,(H,17,18)
InChIKeyXFYSXEXDFZHNFA-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.52
Rot. Bonds2

About 3-(pyrrolidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

3-(pyrrolidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 82036794) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-(pyrrolidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(pyrrolidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID82036794
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-(pyrrolidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(CC2)C1C(=O)N1CCCC1
InChIInChI=1S/C14H19NO3/c16-13(15-7-1-2-8-15)11-9-3-5-10(6-4-9)12(11)14(17)18/h3,5,9-12H,1-2,4,6-8H2,(H,17,18)
InChIKeyXFYSXEXDFZHNFA-UHFFFAOYSA-N
XLogP1.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.52
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 3-(pyrrolidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of 3-(pyrrolidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 82036794) is 3-(pyrrolidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(pyrrolidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(pyrrolidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(CC2)C1C(=O)N1CCCC1.
What is the InChIKey of 3-(pyrrolidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is XFYSXEXDFZHNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c16-13(15-7-1-2-8-15)11-9-3-5-10(6-4-9)12(11)14(17)18/h3,5,9-12H,1-2,4,6-8H2,(H,17,18).
What are the key properties of 3-(pyrrolidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
3-(pyrrolidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrrolidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 82036794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).