methyl 3-(2-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate

C15H19FN2O2 — CID 61001500

IUPACmethyl 3-(2-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate
SMILESCOC(=O)C1(Nc2ccccc2F)CN2CCC1CC2
InChIInChI=1S/C15H19FN2O2/c1-20-14(19)15(10-18-8-6-11(15)7-9-18)17-13-5-3-2-4-12(13)16/h2-5,11,17H,6-10H2,1H3
InChIKeyCVZSOOLRQHIQKC-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.88
Rot. Bonds3

About methyl 3-(2-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate

methyl 3-(2-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate (PubChem CID 61001500) has the molecular formula C15H19FN2O2 and a molecular weight of 278.33 g/mol. Its IUPAC name is methyl 3-(2-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate
PubChem CID61001500
Molecular FormulaC15H19FN2O2
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Namemethyl 3-(2-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate
SMILESCOC(=O)C1(Nc2ccccc2F)CN2CCC1CC2
InChIInChI=1S/C15H19FN2O2/c1-20-14(19)15(10-18-8-6-11(15)7-9-18)17-13-5-3-2-4-12(13)16/h2-5,11,17H,6-10H2,1H3
InChIKeyCVZSOOLRQHIQKC-UHFFFAOYSA-N
XLogP1.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-(2-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate?
The IUPAC name of methyl 3-(2-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate (CID 61001500) is methyl 3-(2-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate.
What is the SMILES notation for methyl 3-(2-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate?
The canonical SMILES for methyl 3-(2-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate is COC(=O)C1(Nc2ccccc2F)CN2CCC1CC2.
What is the InChIKey of methyl 3-(2-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate?
The InChIKey is CVZSOOLRQHIQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O2/c1-20-14(19)15(10-18-8-6-11(15)7-9-18)17-13-5-3-2-4-12(13)16/h2-5,11,17H,6-10H2,1H3.
What are the key properties of methyl 3-(2-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate?
methyl 3-(2-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate has a molecular weight of 278.33 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate is sourced from PubChem (CID 61001500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).