3-benzyl-1-ethyl-9-azabicyclo[3.3.1]nonane-9-carboxylic acid

C18H25NO2 — CID 68771439

IUPAC3-benzyl-1-ethyl-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESCCC12CCCC(CC(Cc3ccccc3)C1)N2C(=O)O
InChIInChI=1S/C18H25NO2/c1-2-18-10-6-9-16(19(18)17(20)21)12-15(13-18)11-14-7-4-3-5-8-14/h3-5,7-8,15-16H,2,6,9-13H2,1H3,(H,20,21)
InChIKeyRSTPEGFLJKAETB-UHFFFAOYSA-N
MW287.40 g/mol
LogP4.32
Rot. Bonds3

About 3-benzyl-1-ethyl-9-azabicyclo[3.3.1]nonane-9-carboxylic acid

3-benzyl-1-ethyl-9-azabicyclo[3.3.1]nonane-9-carboxylic acid (PubChem CID 68771439) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 3-benzyl-1-ethyl-9-azabicyclo[3.3.1]nonane-9-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-1-ethyl-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
PubChem CID68771439
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name3-benzyl-1-ethyl-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESCCC12CCCC(CC(Cc3ccccc3)C1)N2C(=O)O
InChIInChI=1S/C18H25NO2/c1-2-18-10-6-9-16(19(18)17(20)21)12-15(13-18)11-14-7-4-3-5-8-14/h3-5,7-8,15-16H,2,6,9-13H2,1H3,(H,20,21)
InChIKeyRSTPEGFLJKAETB-UHFFFAOYSA-N
XLogP4.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-ethyl-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The IUPAC name of 3-benzyl-1-ethyl-9-azabicyclo[3.3.1]nonane-9-carboxylic acid (CID 68771439) is 3-benzyl-1-ethyl-9-azabicyclo[3.3.1]nonane-9-carboxylic acid.
What is the SMILES notation for 3-benzyl-1-ethyl-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The canonical SMILES for 3-benzyl-1-ethyl-9-azabicyclo[3.3.1]nonane-9-carboxylic acid is CCC12CCCC(CC(Cc3ccccc3)C1)N2C(=O)O.
What is the InChIKey of 3-benzyl-1-ethyl-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The InChIKey is RSTPEGFLJKAETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-2-18-10-6-9-16(19(18)17(20)21)12-15(13-18)11-14-7-4-3-5-8-14/h3-5,7-8,15-16H,2,6,9-13H2,1H3,(H,20,21).
What are the key properties of 3-benzyl-1-ethyl-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
3-benzyl-1-ethyl-9-azabicyclo[3.3.1]nonane-9-carboxylic acid has a molecular weight of 287.40 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-ethyl-9-azabicyclo[3.3.1]nonane-9-carboxylic acid is sourced from PubChem (CID 68771439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).