methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)pyridine-3-carboxylate

C13H13F3N2O2 — CID 156825865

IUPACmethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CC3CC3C2)cc1C(F)(F)F
InChIInChI=1S/C13H13F3N2O2/c1-20-12(19)9-4-17-11(3-10(9)13(14,15)16)18-5-7-2-8(7)6-18/h3-4,7-8H,2,5-6H2,1H3
InChIKeyYZEDMAVTDSXFBZ-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.34
Rot. Bonds2

About methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)pyridine-3-carboxylate

methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 156825865) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID156825865
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Namemethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CC3CC3C2)cc1C(F)(F)F
InChIInChI=1S/C13H13F3N2O2/c1-20-12(19)9-4-17-11(3-10(9)13(14,15)16)18-5-7-2-8(7)6-18/h3-4,7-8H,2,5-6H2,1H3
InChIKeyYZEDMAVTDSXFBZ-UHFFFAOYSA-N
XLogP2.34
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)pyridine-3-carboxylate (CID 156825865) is methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cnc(N2CC3CC3C2)cc1C(F)(F)F.
What is the InChIKey of methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is YZEDMAVTDSXFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-20-12(19)9-4-17-11(3-10(9)13(14,15)16)18-5-7-2-8(7)6-18/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)pyridine-3-carboxylate?
methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 286.25 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 156825865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).