2-benzyl-3,4,8-trimethyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid

C18H25NO2 — CID 19097469

IUPAC2-benzyl-3,4,8-trimethyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid
SMILESCC1CC2C(C(=O)O)CC1(C)C(C)N2Cc1ccccc1
InChIInChI=1S/C18H25NO2/c1-12-9-16-15(17(20)21)10-18(12,3)13(2)19(16)11-14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3,(H,20,21)
InChIKeyRWYHFQSNXGMNFG-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.40
Rot. Bonds3

About 2-benzyl-3,4,8-trimethyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid

2-benzyl-3,4,8-trimethyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid (PubChem CID 19097469) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 2-benzyl-3,4,8-trimethyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-3,4,8-trimethyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid
PubChem CID19097469
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name2-benzyl-3,4,8-trimethyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid
SMILESCC1CC2C(C(=O)O)CC1(C)C(C)N2Cc1ccccc1
InChIInChI=1S/C18H25NO2/c1-12-9-16-15(17(20)21)10-18(12,3)13(2)19(16)11-14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3,(H,20,21)
InChIKeyRWYHFQSNXGMNFG-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3,4,8-trimethyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid?
The IUPAC name of 2-benzyl-3,4,8-trimethyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid (CID 19097469) is 2-benzyl-3,4,8-trimethyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid.
What is the SMILES notation for 2-benzyl-3,4,8-trimethyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid?
The canonical SMILES for 2-benzyl-3,4,8-trimethyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid is CC1CC2C(C(=O)O)CC1(C)C(C)N2Cc1ccccc1.
What is the InChIKey of 2-benzyl-3,4,8-trimethyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid?
The InChIKey is RWYHFQSNXGMNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-12-9-16-15(17(20)21)10-18(12,3)13(2)19(16)11-14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3,(H,20,21).
What are the key properties of 2-benzyl-3,4,8-trimethyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid?
2-benzyl-3,4,8-trimethyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid has a molecular weight of 287.40 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3,4,8-trimethyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid is sourced from PubChem (CID 19097469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).