methyl 4-[[cyclobutylmethyl(methyl)amino]methyl]-2-fluorobenzoate

C15H20FNO2 — CID 103749430

IUPACmethyl 4-[[cyclobutylmethyl(methyl)amino]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CN(C)CC2CCC2)cc1F
InChIInChI=1S/C15H20FNO2/c1-17(9-11-4-3-5-11)10-12-6-7-13(14(16)8-12)15(18)19-2/h6-8,11H,3-5,9-10H2,1-2H3
InChIKeyZUGBREKSLBLTRR-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.84
Rot. Bonds5

About methyl 4-[[cyclobutylmethyl(methyl)amino]methyl]-2-fluorobenzoate

methyl 4-[[cyclobutylmethyl(methyl)amino]methyl]-2-fluorobenzoate (PubChem CID 103749430) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is methyl 4-[[cyclobutylmethyl(methyl)amino]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[cyclobutylmethyl(methyl)amino]methyl]-2-fluorobenzoate
PubChem CID103749430
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Namemethyl 4-[[cyclobutylmethyl(methyl)amino]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CN(C)CC2CCC2)cc1F
InChIInChI=1S/C15H20FNO2/c1-17(9-11-4-3-5-11)10-12-6-7-13(14(16)8-12)15(18)19-2/h6-8,11H,3-5,9-10H2,1-2H3
InChIKeyZUGBREKSLBLTRR-UHFFFAOYSA-N
XLogP2.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[[cyclopropylmethyl(ethyl)amino]methyl]-2-fluorobenzoate
CID 103749438
methyl 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-2-fluorobenzoate
CID 103749337
methyl 2-fluoro-4-[[methyl(piperidin-4-yl)amino]methyl]benzoate
CID 106699120
methyl 2-fluoro-4-[[3-hydroxybutyl(methyl)amino]methyl]benzoate
CID 113254568
methyl 2-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzoate
CID 107200721
methyl 4-[[(3-ethylcyclohexyl)amino]methyl]-2-fluorobenzoate
CID 106700127
2-fluoro-4-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid
CID 106699147
methyl 4-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-2-fluorobenzoate
CID 106700337
methyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate
CID 106699045
methyl 2-fluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate
CID 106700027
2-[cyclopentylmethyl(methyl)amino]-1-(2,4-difluorophenyl)ethanone
CID 63630556
methyl 4-(cyclohexylsulfinylmethyl)-2-fluorobenzoate
CID 106700631

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[cyclobutylmethyl(methyl)amino]methyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[[cyclobutylmethyl(methyl)amino]methyl]-2-fluorobenzoate (CID 103749430) is methyl 4-[[cyclobutylmethyl(methyl)amino]methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[[cyclobutylmethyl(methyl)amino]methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[[cyclobutylmethyl(methyl)amino]methyl]-2-fluorobenzoate is COC(=O)c1ccc(CN(C)CC2CCC2)cc1F.
What is the InChIKey of methyl 4-[[cyclobutylmethyl(methyl)amino]methyl]-2-fluorobenzoate?
The InChIKey is ZUGBREKSLBLTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-17(9-11-4-3-5-11)10-12-6-7-13(14(16)8-12)15(18)19-2/h6-8,11H,3-5,9-10H2,1-2H3.
What are the key properties of methyl 4-[[cyclobutylmethyl(methyl)amino]methyl]-2-fluorobenzoate?
methyl 4-[[cyclobutylmethyl(methyl)amino]methyl]-2-fluorobenzoate has a molecular weight of 265.33 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[cyclobutylmethyl(methyl)amino]methyl]-2-fluorobenzoate is sourced from PubChem (CID 103749430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).