methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzoate

C15H18FNO2 — CID 176578719

IUPACmethyl 4-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzoate
SMILESCOC(=O)c1ccc(C2CC3CCC(C2)N3)cc1F
InChIInChI=1S/C15H18FNO2/c1-19-15(18)13-5-2-9(8-14(13)16)10-6-11-3-4-12(7-10)17-11/h2,5,8,10-12,17H,3-4,6-7H2,1H3
InChIKeyLYBAFMILNYHBPR-UHFFFAOYSA-N
MW263.31 g/mol
LogP2.61
Rot. Bonds2

About methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzoate

methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzoate (PubChem CID 176578719) has the molecular formula C15H18FNO2 and a molecular weight of 263.31 g/mol. Its IUPAC name is methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzoate
PubChem CID176578719
Molecular FormulaC15H18FNO2
Molecular Weight263.31 g/mol
Exact Mass263.13
IUPAC Namemethyl 4-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzoate
SMILESCOC(=O)c1ccc(C2CC3CCC(C2)N3)cc1F
InChIInChI=1S/C15H18FNO2/c1-19-15(18)13-5-2-9(8-14(13)16)10-6-11-3-4-12(7-10)17-11/h2,5,8,10-12,17H,3-4,6-7H2,1H3
InChIKeyLYBAFMILNYHBPR-UHFFFAOYSA-N
XLogP2.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)benzoate
CID 24904224
methyl 4-(4,4-difluorocyclohexyl)-2-fluorobenzoate
CID 90436246
methyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluorobenzoate
CID 155600633
(1R,5S)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane
CID 58503511
methyl 5-cyclopropyl-2-fluorobenzoate
CID 126696591
3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane
CID 22012229
methyl 4-(3,5-dicyclopropyl-N-methylanilino)-2-fluorobenzoate
CID 156776239
methyl 5-(1-cyanoborinan-4-yl)-2-fluorobenzoate
CID 176578594
8-azabicyclo[3.2.1]octan-3-yl-(2-fluoro-4-methylphenyl)methanone
CID 171944944
methyl 4-cycloheptyl-2-methylbenzoate
CID 135331828
(1R,5S)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane
CID 58503490
ethane;methyl 4-piperidin-4-yl-2-(trifluoromethyl)benzoate
CID 170758523

Frequently Asked Questions

What is the IUPAC name of methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzoate?
The IUPAC name of methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzoate (CID 176578719) is methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzoate.
What is the SMILES notation for methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzoate?
The canonical SMILES for methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzoate is COC(=O)c1ccc(C2CC3CCC(C2)N3)cc1F.
What is the InChIKey of methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzoate?
The InChIKey is LYBAFMILNYHBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO2/c1-19-15(18)13-5-2-9(8-14(13)16)10-6-11-3-4-12(7-10)17-11/h2,5,8,10-12,17H,3-4,6-7H2,1H3.
What are the key properties of methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzoate?
methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzoate has a molecular weight of 263.31 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzoate is sourced from PubChem (CID 176578719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).