1-[2-[(1S,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]acetyl]pyrrolidine-3-carboxylic acid

C15H21NO3 — CID 166315361

IUPAC1-[2-[(1S,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C[C@@H]2C[C@@H]3C=C[C@H]2CC3)C1
InChIInChI=1S/C15H21NO3/c17-14(16-6-5-12(9-16)15(18)19)8-13-7-10-1-3-11(13)4-2-10/h1,3,10-13H,2,4-9H2,(H,18,19)/t10-,11+,12?,13+/m1/s1
InChIKeyWQBKUYKSUMXMLU-GADZMNMWSA-N
MW263.34 g/mol
LogP1.91
Rot. Bonds3

About 1-[2-[(1S,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]acetyl]pyrrolidine-3-carboxylic acid

1-[2-[(1S,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 166315361) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[2-[(1S,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(1S,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]acetyl]pyrrolidine-3-carboxylic acid
PubChem CID166315361
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name1-[2-[(1S,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C[C@@H]2C[C@@H]3C=C[C@H]2CC3)C1
InChIInChI=1S/C15H21NO3/c17-14(16-6-5-12(9-16)15(18)19)8-13-7-10-1-3-11(13)4-2-10/h1,3,10-13H,2,4-9H2,(H,18,19)/t10-,11+,12?,13+/m1/s1
InChIKeyWQBKUYKSUMXMLU-GADZMNMWSA-N
XLogP1.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.91
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 1-[2-[(1S,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(1S,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]acetyl]pyrrolidine-3-carboxylic acid (CID 166315361) is 1-[2-[(1S,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(1S,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(1S,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]acetyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)C[C@@H]2C[C@@H]3C=C[C@H]2CC3)C1.
What is the InChIKey of 1-[2-[(1S,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WQBKUYKSUMXMLU-GADZMNMWSA-N. The full InChI is InChI=1S/C15H21NO3/c17-14(16-6-5-12(9-16)15(18)19)8-13-7-10-1-3-11(13)4-2-10/h1,3,10-13H,2,4-9H2,(H,18,19)/t10-,11+,12?,13+/m1/s1.
What are the key properties of 1-[2-[(1S,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]acetyl]pyrrolidine-3-carboxylic acid?
1-[2-[(1S,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166315361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).