(3S)-3-(4-fluorophenyl)-7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C14H16FNO2 — CID 118217216

IUPAC(3S)-3-(4-fluorophenyl)-7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCN1C2CCC1[C@H](c1ccc(F)cc1)C2C(=O)O
InChIInChI=1S/C14H16FNO2/c1-16-10-6-7-11(16)13(14(17)18)12(10)8-2-4-9(15)5-3-8/h2-5,10-13H,6-7H2,1H3,(H,17,18)/t10?,11?,12-,13?/m0/s1
InChIKeyLCHSHMBMYSLVTE-ARAJFMJPSA-N
MW249.28 g/mol
LogP2.09
Rot. Bonds2

About (3S)-3-(4-fluorophenyl)-7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

(3S)-3-(4-fluorophenyl)-7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 118217216) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)-7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(4-fluorophenyl)-7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID118217216
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name(3S)-3-(4-fluorophenyl)-7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCN1C2CCC1[C@H](c1ccc(F)cc1)C2C(=O)O
InChIInChI=1S/C14H16FNO2/c1-16-10-6-7-11(16)13(14(17)18)12(10)8-2-4-9(15)5-3-8/h2-5,10-13H,6-7H2,1H3,(H,17,18)/t10?,11?,12-,13?/m0/s1
InChIKeyLCHSHMBMYSLVTE-ARAJFMJPSA-N
XLogP2.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)-7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (3S)-3-(4-fluorophenyl)-7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 118217216) is (3S)-3-(4-fluorophenyl)-7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (3S)-3-(4-fluorophenyl)-7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (3S)-3-(4-fluorophenyl)-7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is CN1C2CCC1[C@H](c1ccc(F)cc1)C2C(=O)O.
What is the InChIKey of (3S)-3-(4-fluorophenyl)-7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is LCHSHMBMYSLVTE-ARAJFMJPSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-16-10-6-7-11(16)13(14(17)18)12(10)8-2-4-9(15)5-3-8/h2-5,10-13H,6-7H2,1H3,(H,17,18)/t10?,11?,12-,13?/m0/s1.
What are the key properties of (3S)-3-(4-fluorophenyl)-7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
(3S)-3-(4-fluorophenyl)-7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 249.28 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluorophenyl)-7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 118217216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).