2-ethyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid

C18H25NO2 — CID 83063730

IUPAC2-ethyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C1CCCCc2ccccc21
InChIInChI=1S/C18H25NO2/c1-2-18(17(20)21)12-7-13-19(18)16-11-6-4-9-14-8-3-5-10-15(14)16/h3,5,8,10,16H,2,4,6-7,9,11-13H2,1H3,(H,20,21)
InChIKeyATDKRUWDFDVKFN-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.78
Rot. Bonds3

About 2-ethyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid

2-ethyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid (PubChem CID 83063730) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 2-ethyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid
PubChem CID83063730
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name2-ethyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C1CCCCc2ccccc21
InChIInChI=1S/C18H25NO2/c1-2-18(17(20)21)12-7-13-19(18)16-11-6-4-9-14-8-3-5-10-15(14)16/h3,5,8,10,16H,2,4,6-7,9,11-13H2,1H3,(H,20,21)
InChIKeyATDKRUWDFDVKFN-UHFFFAOYSA-N
XLogP3.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid (CID 83063730) is 2-ethyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C1CCCCc2ccccc21.
What is the InChIKey of 2-ethyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is ATDKRUWDFDVKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-2-18(17(20)21)12-7-13-19(18)16-11-6-4-9-14-8-3-5-10-15(14)16/h3,5,8,10,16H,2,4,6-7,9,11-13H2,1H3,(H,20,21).
What are the key properties of 2-ethyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid?
2-ethyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 287.40 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83063730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).