methyl 6-(pyridine-2-carbonyl)-3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptane-1-carboxylate

C15H15F3N2O3 — CID 176677570

IUPACmethyl 6-(pyridine-2-carbonyl)-3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptane-1-carboxylate
SMILESCOC(=O)C12CC(CC(C(F)(F)F)C1)N2C(=O)c1ccccn1
InChIInChI=1S/C15H15F3N2O3/c1-23-13(22)14-7-9(15(16,17)18)6-10(8-14)20(14)12(21)11-4-2-3-5-19-11/h2-5,9-10H,6-8H2,1H3
InChIKeyYCMRNZUWROJYSF-UHFFFAOYSA-N
MW328.29 g/mol
LogP2.18
Rot. Bonds2

About methyl 6-(pyridine-2-carbonyl)-3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptane-1-carboxylate

methyl 6-(pyridine-2-carbonyl)-3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptane-1-carboxylate (PubChem CID 176677570) has the molecular formula C15H15F3N2O3 and a molecular weight of 328.29 g/mol. Its IUPAC name is methyl 6-(pyridine-2-carbonyl)-3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-(pyridine-2-carbonyl)-3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptane-1-carboxylate
PubChem CID176677570
Molecular FormulaC15H15F3N2O3
Molecular Weight328.29 g/mol
Exact Mass328.10
IUPAC Namemethyl 6-(pyridine-2-carbonyl)-3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptane-1-carboxylate
SMILESCOC(=O)C12CC(CC(C(F)(F)F)C1)N2C(=O)c1ccccn1
InChIInChI=1S/C15H15F3N2O3/c1-23-13(22)14-7-9(15(16,17)18)6-10(8-14)20(14)12(21)11-4-2-3-5-19-11/h2-5,9-10H,6-8H2,1H3
InChIKeyYCMRNZUWROJYSF-UHFFFAOYSA-N
XLogP2.18
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 6-(pyridine-2-carbonyl)-3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptane-1-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 6-(pyridine-2-carbonyl)-3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptane-1-carboxylate?
The IUPAC name of methyl 6-(pyridine-2-carbonyl)-3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptane-1-carboxylate (CID 176677570) is methyl 6-(pyridine-2-carbonyl)-3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptane-1-carboxylate.
What is the SMILES notation for methyl 6-(pyridine-2-carbonyl)-3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptane-1-carboxylate?
The canonical SMILES for methyl 6-(pyridine-2-carbonyl)-3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptane-1-carboxylate is COC(=O)C12CC(CC(C(F)(F)F)C1)N2C(=O)c1ccccn1.
What is the InChIKey of methyl 6-(pyridine-2-carbonyl)-3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptane-1-carboxylate?
The InChIKey is YCMRNZUWROJYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3/c1-23-13(22)14-7-9(15(16,17)18)6-10(8-14)20(14)12(21)11-4-2-3-5-19-11/h2-5,9-10H,6-8H2,1H3.
What are the key properties of methyl 6-(pyridine-2-carbonyl)-3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptane-1-carboxylate?
methyl 6-(pyridine-2-carbonyl)-3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptane-1-carboxylate has a molecular weight of 328.29 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(pyridine-2-carbonyl)-3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptane-1-carboxylate is sourced from PubChem (CID 176677570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).