methyl 3-(4-cyano-1,4-azaborinan-1-yl)-5-fluorobenzoate

C13H14BFN2O2 — CID 145374918

IUPACmethyl 3-(4-cyano-1,4-azaborinan-1-yl)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(N2CCB(C#N)CC2)c1
InChIInChI=1S/C13H14BFN2O2/c1-19-13(18)10-6-11(15)8-12(7-10)17-4-2-14(9-16)3-5-17/h6-8H,2-5H2,1H3
InChIKeyAKOOBQNGFVBSPC-UHFFFAOYSA-N
MW260.08 g/mol
LogP1.99
Rot. Bonds2

About methyl 3-(4-cyano-1,4-azaborinan-1-yl)-5-fluorobenzoate

methyl 3-(4-cyano-1,4-azaborinan-1-yl)-5-fluorobenzoate (PubChem CID 145374918) has the molecular formula C13H14BFN2O2 and a molecular weight of 260.08 g/mol. Its IUPAC name is methyl 3-(4-cyano-1,4-azaborinan-1-yl)-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-(4-cyano-1,4-azaborinan-1-yl)-5-fluorobenzoate
PubChem CID145374918
Molecular FormulaC13H14BFN2O2
Molecular Weight260.08 g/mol
Exact Mass260.11
IUPAC Namemethyl 3-(4-cyano-1,4-azaborinan-1-yl)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(N2CCB(C#N)CC2)c1
InChIInChI=1S/C13H14BFN2O2/c1-19-13(18)10-6-11(15)8-12(7-10)17-4-2-14(9-16)3-5-17/h6-8H,2-5H2,1H3
InChIKeyAKOOBQNGFVBSPC-UHFFFAOYSA-N
XLogP1.99
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.08
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethanamine;methyl 3-fluoro-5-piperidin-1-ylbenzoate
CID 176932758
methyl 2-cyano-4-(4-cyano-1,4-azaborinan-1-yl)benzoate
CID 156711640
methyl 5-(4-cyano-1,4-azaborinan-1-yl)-2-formylbenzoate
CID 171098238
methyl 3,5-difluorobenzoate
CID 2775360
methyl 3-cyano-5-piperazin-1-ylbenzoate
CID 165357008
dimethyl 5-(4,4-difluoropiperidin-1-yl)benzene-1,3-dicarboxylate
CID 57496007
3-fluoro-5-pyrrolidin-1-ylbenzoyl chloride
CID 87841147
1-(3-fluoro-5-piperidin-1-ylphenyl)ethanone
CID 82535446
methyl 3-bromo-5-(4-ethylpiperazin-1-yl)benzoate
CID 155804241
methyl 5-(1-cyanoborinan-4-yl)-2-fluorobenzoate
CID 176578594
methyl 3-(aminomethyl)-5-pyrrolidin-1-ylbenzoate
CID 118394765
methyl 3-[(3aR,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-5-fluorobenzoate
CID 171540429

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-cyano-1,4-azaborinan-1-yl)-5-fluorobenzoate?
The IUPAC name of methyl 3-(4-cyano-1,4-azaborinan-1-yl)-5-fluorobenzoate (CID 145374918) is methyl 3-(4-cyano-1,4-azaborinan-1-yl)-5-fluorobenzoate.
What is the SMILES notation for methyl 3-(4-cyano-1,4-azaborinan-1-yl)-5-fluorobenzoate?
The canonical SMILES for methyl 3-(4-cyano-1,4-azaborinan-1-yl)-5-fluorobenzoate is COC(=O)c1cc(F)cc(N2CCB(C#N)CC2)c1.
What is the InChIKey of methyl 3-(4-cyano-1,4-azaborinan-1-yl)-5-fluorobenzoate?
The InChIKey is AKOOBQNGFVBSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BFN2O2/c1-19-13(18)10-6-11(15)8-12(7-10)17-4-2-14(9-16)3-5-17/h6-8H,2-5H2,1H3.
What are the key properties of methyl 3-(4-cyano-1,4-azaborinan-1-yl)-5-fluorobenzoate?
methyl 3-(4-cyano-1,4-azaborinan-1-yl)-5-fluorobenzoate has a molecular weight of 260.08 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-cyano-1,4-azaborinan-1-yl)-5-fluorobenzoate is sourced from PubChem (CID 145374918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).