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

C16H21FN2O2 — CID 107119530

IUPAC2-fluoro-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzoic acid
SMILESCN1C2CCC1CN(Cc1cccc(C(=O)O)c1F)CC2
InChIInChI=1S/C16H21FN2O2/c1-18-12-5-6-13(18)10-19(8-7-12)9-11-3-2-4-14(15(11)17)16(20)21/h2-4,12-13H,5-10H2,1H3,(H,20,21)
InChIKeyKLEWIDPXMBWDHL-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.19
Rot. Bonds3

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

2-fluoro-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzoic acid (PubChem CID 107119530) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 2-fluoro-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzoic acid
PubChem CID107119530
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name2-fluoro-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzoic acid
SMILESCN1C2CCC1CN(Cc1cccc(C(=O)O)c1F)CC2
InChIInChI=1S/C16H21FN2O2/c1-18-12-5-6-13(18)10-19(8-7-12)9-11-3-2-4-14(15(11)17)16(20)21/h2-4,12-13H,5-10H2,1H3,(H,20,21)
InChIKeyKLEWIDPXMBWDHL-UHFFFAOYSA-N
XLogP2.19
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzoic acid?
The IUPAC name of 2-fluoro-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzoic acid (CID 107119530) is 2-fluoro-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzoic acid?
The canonical SMILES for 2-fluoro-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzoic acid is CN1C2CCC1CN(Cc1cccc(C(=O)O)c1F)CC2.
What is the InChIKey of 2-fluoro-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzoic acid?
The InChIKey is KLEWIDPXMBWDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-18-12-5-6-13(18)10-19(8-7-12)9-11-3-2-4-14(15(11)17)16(20)21/h2-4,12-13H,5-10H2,1H3,(H,20,21).
What are the key properties of 2-fluoro-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzoic acid?
2-fluoro-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzoic acid has a molecular weight of 292.35 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzoic acid is sourced from PubChem (CID 107119530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).