4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid

C16H22N2O2 — CID 79170933

IUPAC4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid
SMILESCc1ccc(C(=O)O)c(N2CCC3CCC(C2)N3C)c1
InChIInChI=1S/C16H22N2O2/c1-11-3-6-14(16(19)20)15(9-11)18-8-7-12-4-5-13(10-18)17(12)2/h3,6,9,12-13H,4-5,7-8,10H2,1-2H3,(H,19,20)
InChIKeyBYUGOWHAASUYNB-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.37
Rot. Bonds2

About 4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid

4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid (PubChem CID 79170933) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid.

Molecular Properties

Compound Name4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid
PubChem CID79170933
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid
SMILESCc1ccc(C(=O)O)c(N2CCC3CCC(C2)N3C)c1
InChIInChI=1S/C16H22N2O2/c1-11-3-6-14(16(19)20)15(9-11)18-8-7-12-4-5-13(10-18)17(12)2/h3,6,9,12-13H,4-5,7-8,10H2,1-2H3,(H,19,20)
InChIKeyBYUGOWHAASUYNB-UHFFFAOYSA-N
XLogP2.37
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid?
The IUPAC name of 4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid (CID 79170933) is 4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid.
What is the SMILES notation for 4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid?
The canonical SMILES for 4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid is Cc1ccc(C(=O)O)c(N2CCC3CCC(C2)N3C)c1.
What is the InChIKey of 4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid?
The InChIKey is BYUGOWHAASUYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11-3-6-14(16(19)20)15(9-11)18-8-7-12-4-5-13(10-18)17(12)2/h3,6,9,12-13H,4-5,7-8,10H2,1-2H3,(H,19,20).
What are the key properties of 4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid?
4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid has a molecular weight of 274.36 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid is sourced from PubChem (CID 79170933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).