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

C15H19NO2 — CID 24904224

IUPACmethyl 4-(8-azabicyclo[3.2.1]octan-3-yl)benzoate
SMILESCOC(=O)c1ccc(C2CC3CCC(C2)N3)cc1
InChIInChI=1S/C15H19NO2/c1-18-15(17)11-4-2-10(3-5-11)12-8-13-6-7-14(9-12)16-13/h2-5,12-14,16H,6-9H2,1H3
InChIKeyZZBOZZCGCHTBCL-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.47
Rot. Bonds2

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

methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)benzoate (PubChem CID 24904224) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(8-azabicyclo[3.2.1]octan-3-yl)benzoate
PubChem CID24904224
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Namemethyl 4-(8-azabicyclo[3.2.1]octan-3-yl)benzoate
SMILESCOC(=O)c1ccc(C2CC3CCC(C2)N3)cc1
InChIInChI=1S/C15H19NO2/c1-18-15(17)11-4-2-10(3-5-11)12-8-13-6-7-14(9-12)16-13/h2-5,12-14,16H,6-9H2,1H3
InChIKeyZZBOZZCGCHTBCL-UHFFFAOYSA-N
XLogP2.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzoate
CID 176578719
methyl 4-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)benzoate
CID 119967795
methyl 4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)arsanyl]methyl]benzoate
CID 87729043
ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate
CID 144872712
methyl 4-[(2R,6S)-6-(4-methoxycarbonylphenyl)-4-phenyloxan-2-yl]benzoate
CID 42604041
methyl 4-[[[(1R,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]benzoate
CID 118164177
methyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate
CID 67375575
methyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate
CID 164666440
(1R,5S)-3-[4-(methoxymethyl)phenyl]-8-azabicyclo[3.2.1]octane
CID 58503455
methyl 4-[(2R,4S)-4-hydroxypiperidin-2-yl]benzoate
CID 155905251
methyl 4-[(2S,4R)-4-hydroxypiperidin-2-yl]benzoate
CID 155904004
3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane
CID 22012229

Frequently Asked Questions

What is the IUPAC name of methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)benzoate?
The IUPAC name of methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)benzoate (CID 24904224) is methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)benzoate.
What is the SMILES notation for methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)benzoate?
The canonical SMILES for methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)benzoate is COC(=O)c1ccc(C2CC3CCC(C2)N3)cc1.
What is the InChIKey of methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)benzoate?
The InChIKey is ZZBOZZCGCHTBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-18-15(17)11-4-2-10(3-5-11)12-8-13-6-7-14(9-12)16-13/h2-5,12-14,16H,6-9H2,1H3.
What are the key properties of methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)benzoate?
methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)benzoate has a molecular weight of 245.32 g/mol, XLogP of 2.47, 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)benzoate is sourced from PubChem (CID 24904224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).