2-[(2S,3R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetic acid

C16H20FNO2 — CID 68961064

IUPAC2-[(2S,3R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetic acid
SMILESCN1C2CCC1[C@@H](CC(=O)O)[C@H](c1ccc(F)cc1)C2
InChIInChI=1S/C16H20FNO2/c1-18-12-6-7-15(18)14(9-16(19)20)13(8-12)10-2-4-11(17)5-3-10/h2-5,12-15H,6-9H2,1H3,(H,19,20)/t12?,13-,14-,15?/m0/s1
InChIKeyAAUUJLUXZIQJIL-GQKFXUNGSA-N
MW277.34 g/mol
LogP2.87
Rot. Bonds3

About 2-[(2S,3R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetic acid

2-[(2S,3R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetic acid (PubChem CID 68961064) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-[(2S,3R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetic acid
PubChem CID68961064
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name2-[(2S,3R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetic acid
SMILESCN1C2CCC1[C@@H](CC(=O)O)[C@H](c1ccc(F)cc1)C2
InChIInChI=1S/C16H20FNO2/c1-18-12-6-7-15(18)14(9-16(19)20)13(8-12)10-2-4-11(17)5-3-10/h2-5,12-15H,6-9H2,1H3,(H,19,20)/t12?,13-,14-,15?/m0/s1
InChIKeyAAUUJLUXZIQJIL-GQKFXUNGSA-N
XLogP2.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetic acid?
The IUPAC name of 2-[(2S,3R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetic acid (CID 68961064) is 2-[(2S,3R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,3R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetic acid is CN1C2CCC1[C@@H](CC(=O)O)[C@H](c1ccc(F)cc1)C2.
What is the InChIKey of 2-[(2S,3R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetic acid?
The InChIKey is AAUUJLUXZIQJIL-GQKFXUNGSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-18-12-6-7-15(18)14(9-16(19)20)13(8-12)10-2-4-11(17)5-3-10/h2-5,12-15H,6-9H2,1H3,(H,19,20)/t12?,13-,14-,15?/m0/s1.
What are the key properties of 2-[(2S,3R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetic acid?
2-[(2S,3R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetic acid has a molecular weight of 277.34 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetic acid is sourced from PubChem (CID 68961064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).