4-(3-fluoro-5-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylic acid

C15H19FN2O2 — CID 105365521

IUPAC4-(3-fluoro-5-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylic acid
SMILESCc1cc(F)cc(NC2(C(=O)O)CCN3CCC2C3)c1
InChIInChI=1S/C15H19FN2O2/c1-10-6-12(16)8-13(7-10)17-15(14(19)20)3-5-18-4-2-11(15)9-18/h6-8,11,17H,2-5,9H2,1H3,(H,19,20)
InChIKeyZBMNXSPHZMOFED-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.10
Rot. Bonds3

About 4-(3-fluoro-5-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylic acid

4-(3-fluoro-5-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylic acid (PubChem CID 105365521) has the molecular formula C15H19FN2O2 and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-(3-fluoro-5-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-fluoro-5-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylic acid
PubChem CID105365521
Molecular FormulaC15H19FN2O2
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Name4-(3-fluoro-5-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylic acid
SMILESCc1cc(F)cc(NC2(C(=O)O)CCN3CCC2C3)c1
InChIInChI=1S/C15H19FN2O2/c1-10-6-12(16)8-13(7-10)17-15(14(19)20)3-5-18-4-2-11(15)9-18/h6-8,11,17H,2-5,9H2,1H3,(H,19,20)
InChIKeyZBMNXSPHZMOFED-UHFFFAOYSA-N
XLogP2.10
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylic acid?
The IUPAC name of 4-(3-fluoro-5-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylic acid (CID 105365521) is 4-(3-fluoro-5-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylic acid.
What is the SMILES notation for 4-(3-fluoro-5-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylic acid?
The canonical SMILES for 4-(3-fluoro-5-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylic acid is Cc1cc(F)cc(NC2(C(=O)O)CCN3CCC2C3)c1.
What is the InChIKey of 4-(3-fluoro-5-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylic acid?
The InChIKey is ZBMNXSPHZMOFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O2/c1-10-6-12(16)8-13(7-10)17-15(14(19)20)3-5-18-4-2-11(15)9-18/h6-8,11,17H,2-5,9H2,1H3,(H,19,20).
What are the key properties of 4-(3-fluoro-5-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylic acid?
4-(3-fluoro-5-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylic acid has a molecular weight of 278.33 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-5-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylic acid is sourced from PubChem (CID 105365521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).